prediction performance of chemical mechanisms for

18
Instructions for use Title Prediction Performance of Chemical Mechanisms for Numerical Simulation of Methane Jet MILD Combustion Author(s) Kim, Yu Jeong; Oh, Chang Bo; Fujita, Osamu Citation Advances in mechanical engineering, 2013, 138729 https://doi.org/10.1155/2013/138729 Issue Date 2013 Doc URL http://hdl.handle.net/2115/54631 Rights(URL) https://creativecommons.org/licenses/by/4.0/ Type article File Information Prediction Performance of Chemical Mechanisms for Numerical Simulation of Methane.pdf Hokkaido University Collection of Scholarly and Academic Papers : HUSCAP

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Page 1: Prediction Performance of Chemical Mechanisms for

Instructions for use

Title Prediction Performance of Chemical Mechanisms for Numerical Simulation of Methane Jet MILD Combustion

Author(s) Kim Yu Jeong Oh Chang Bo Fujita Osamu

Citation Advances in mechanical engineering 2013 138729httpsdoiorg1011552013138729

Issue Date 2013

Doc URL httphdlhandlenet211554631

Rights(URL) httpscreativecommonsorglicensesby40

Type article

File Information Prediction Performance of Chemical Mechanisms for Numerical Simulation of Methanepdf

Hokkaido University Collection of Scholarly and Academic Papers HUSCAP

Hindawi Publishing CorporationAdvances in Mechanical EngineeringVolume 2013 Article ID 138729 16 pageshttpdxdoiorg1011552013138729

Research ArticlePrediction Performance of Chemical Mechanisms forNumerical Simulation of Methane Jet MILD Combustion

Yu Jeong Kim1 Chang Bo Oh1 and Osamu Fujita2

1 Department of Safety Engineering PukyongNationalUniversity San 100 Yongdang-dong Nam-gu Busan 608-739 Republic of Korea2Division of Mechanical and Space Engineering Hokkaido University N13 W8 Kita-ku Sapporo Hokkaido 060-8628 Japan

Correspondence should be addressed to Chang Bo Oh cbohpknuackr

Received 15 May 2013 Accepted 23 September 2013

Academic Editor Cheng-Xian Lin

Copyright copy 2013 Yu Jeong Kim et al This is an open access article distributed under the Creative Commons Attribution Licensewhich permits unrestricted use distribution and reproduction in any medium provided the original work is properly cited

The prediction performance of five chemical mechanisms (3-STEP WD4 SKELETAL DRM-19 and GRI-211) was investigatedto confirm their suitability for use in numerical simulations of methane combustion in moderate or intense low-oxygen dilution(MILD) A wall-confined jet geometry was introduced to simulate MILD combustion The oxygen level in the coflowing air wasadjusted by mixing the air with combustion products Each chemical mechanism was analyzed with respect to the flame structureand main product including CO and NO the emission indices for CO were also discussed The temperature distributions andheat-release rates predicted by the chemical mechanisms were similar when the flames were stably attached to the fuel jet exitThe temperature distributions and heat-release rates were dependent on the flame liftoff characteristics as were the CO and NOemissionsTheNOconcentration predicted byGRI-211 was lower than those predicted using other chemicalmechanisms althoughDRM-19 predicted a relatively similar value The emission indices for NO (EINO) and CO (EICO) predicted by each chemicalmechanism decreased with increasing dilution rate The predicted EICO had a negative value even at a small dilution rate whichimplies that some of the CO supplied to the air stream is consumed during MILD combustion

1 Introduction

Common high-temperature facilities adopt a combustionprocess to transform the chemical energy of fossil fuelsinto thermal energy A major portion of the energy usedworldwide is still derived from the combustion of vari-ous fossil fuels However this combustion causes manyenvironmental problems including pollutant emission andgreenhouse effect and also inevitably depletes the limitedenergy resources Recent problems with respect to the envi-ronment and energy supply and demand require innovativecombustion technologies in order to reduce the pollutantemission and greenhouse effect by enhancing the thermalefficiency of high-temperature facilities

Moderate or intense low-oxygen dilution (MILD) com-bustion [1] also known as flameless oxidation (FLOX) [2] orhigh-temperature air combustion (HiTAC) [3ndash5] is a promis-ing combustion technology that results in high thermalefficiency and reduced emission of pollutants such as NO

119883

CO and soot by using heat-regenerated high-temperature

low-oxygen air from the product gases Recently numerousstudies have focused on high-temperature air combustionand the development of a MILD combustor

Dally et al [6 7] evaluated turbulent and combustionmodels for the numerical simulation of MILD combustionin a jet burner with hot coflow (JHC) by comparing thesimulation results with those of experiments In the studiesthe standard 119896-120576 turbulent model with a modified 119862

1120576

constant in the dissipation transport equation was suggestedas a suitable model for the simulation of MILD combustionAs a combustion model the eddy dissipation concept (EDC)model adopts global or detailed chemical mechanisms andis known to best predict the flow and mixing fields duringMILD combustion The prediction performance of globaland detailed chemical mechanisms for the simulation ofCH4H2MILD combustion was investigated Wang et al

[8] examined the suitability of six global mechanisms forpredicting the major species concentrations during CH

4H2

combustion underMILD conditions AmodifiedWestbrook-Dryer global mechanism (WD4) which includes modified

2 Advances in Mechanical Engineering

CO and H2oxidation rates showed the best agreement with

experiment results Parente et al [9] investigated the effects ofcombustion models and chemical mechanisms on the MILDmode of CH

4H2combustion in the longitudinal combustor

section In their study two different combustion models thatis the eddy dissipationfinite rate (EDFR) and EDCmodelsand three chemical mechanisms that is a global mechanisma developed reducedmechanism including 22 species (DRM-19) and GRI-v30 were testedThe EDCmodel with DRM-19provided the best prediction of the results obtained by GRI-v30 for the flame structure and global NO emission

Numerous simulation studies have also focused on inves-tigating the prediction performance with respect to NO for-mation under MILD conditions [10ndash13] The JHC proposedbyDally et al [10] was used in these studiesMeasurements oftemperature and O

2 H2O OH and NO distributions during

CH4H2combustion in a JHC under MILD conditions were

conducted using the single-point Raman-Rayleigh laser-induced fluorescence (LIF) technique [10] The temperatureand species distribution results were compared with thelaminar flamelet calculations in the mixture fraction spaceand different chemical pathways especially for the formationof OH and NO were found Mardani and Tabejamaat [11]investigated the NO production mechanisms of CH

4H2

MILD combustion in a JHC In the study the numericalresults obtained by computational fluid dynamics (CFD) andthe zero-dimensional well-stirred reactor (WSR) approacheswere compared with previous measurements obtained byDally et al [10]TheGRI-v211 fullmechanismwas consideredto represent the chemical reactions and the numerical resultswere found to predict the measurements with an acceptableaccuracy The NNH and N

2O routes were also reported to

be the most important pathways for NO formation underMILD conditions Khoshhal et al [12] predicted the NO

119883

emission from a HiTAC furnace and showed that the numer-ical simulation results were in good agreement with theexperimental results when the N

2O-intermediate model was

used Kim et al [13] performed numerical simulations of theflame structures and NO formation in theMILD combustionmode of a JHC using the conditional moment closure (CMC)model In this study the numerical simulations that adoptedthe GRI-v211 full mechanism predicted the experimentalmeasurements reasonably well

In addition numerous studies have focused on thefundamental MILD combustion characteristics using simplegeometries [14] and various fuels [15 16]

To design an optimized MILD combustion burner werequire further information regarding the factors that affectcombustor performance such as the flow mixing andreaction characteristics inside the combustor Numericalapproaches provide a less time- and cost-intensive methodof investigating flow and reaction characteristics inside aMILD combustor than that achieved during the experimentsHence CFD simulation is very useful for investigatingMILDcombustion However reliable flow and combustion modelsare required for effectively utilizing CFD simulation in orderto acquire the key factors for designing a MILD combustorWith respect to the combustionmodel the prediction perfor-mance of the chemical mechanisms should be validated for

Axisymmetric

Computational domain

Oxidizer Fuel

Wall

5mm

200mm

1800

mm

Figure 1 Axisymmetrically wall-confined jet geometry for MILDcombustion

the combustion mode considered Although some chemicalmechanisms have been validated for MILD combustion ofcertain fuels [8 9] more specific information on the chemicalmechanisms of various fuels and the dilution conditions isstill required

The objective of this study is to investigate the predictionperformance of five chemical mechanisms to confirm theirsuitability for the numerical simulation ofMILD combustionA wall-confined jet geometry was introduced to simulateMILD combustion Methane which is the main species ofliquid natural gas (LNG) was used as the fuel and theO2level in the coflow air was adjusted by mixing air with

the combustion products The chemical mechanisms werecompared with respect to the flame structure and mainspecies including NO and the prediction performance ofeach chemical mechanism for the NO and CO emissioncharacteristics is discussed

2 Numerical Methods

21 Geometry and Boundary Conditions Numerical simula-tions were performed for a wall-confined coflow methane jetflame with the commercial code FLUENT 130 [17] Figure 1shows the geometry and simulation domain for a wall-confined axisymmetric coflow jet combustor with a diameterof 200mm and a height of 18m A structured nonuniformtwo-dimensional (2D) grid system was generated for the

Advances in Mechanical Engineering 3

Table 1 Velocity (ms) of air stream with the variation of dilutionrate and air-stream temperature

119879airDilution rate (Ω)

00 03 05 071100K 0375 0530 0740 1221

Table 2 Composition of the main species in the air stream withvariation of dilution rate

Species Dilution rate (Ω)00 03 05 07

O2 0210 0147 0105 0063N2 0790 0766 0750 0734CO 0000 0003 0005 0007CO2 0000 0027 0045 0063H2O 0000 0057 0095 0133

simulation of the coflow jet combustor The total numberof grids used in the simulations was determined as 50400by comparing the flame structure and species concentrationdistributionwith those obtained by the 127000- and 200000-grid systemsThe grid systemwas designed to give a finer gridin the flame region and near the fuel nozzle inlet The innerdiameter of the fuel nozzle was 5mm and the thickness ofthe fuel nozzle was neglected for simplicity Coflowing air wassupplied to the outside of the fuel nozzle

The amounts of fuel and air were controlled by adoptingthe global equivalence ratio (Φ) which is the ratio of thestoichiometric air-to-fuel mass ratio to the actual air-to-fuelmass ratio The equivalence ratio is defined as

Φ =(119860119865)st(119860119865)act

(119860

119865) =

(air times 119884O2

)

(fuel times 119884CH4

)

(1)

where 119860 and 119865 indicate the mass of air and fuel respectively represents the mass flow rate 119884 represents the mass frac-tion and the subscripts st and act indicate the stoichiometricand actual conditions respectively

Pure methane was used as the fuel and the fuel velocitywas fixed at 12ms which corresponds to a Reynolds numberof sim3400 The value of Φ was fixed at 07 in this study Theinflow velocities of the air stream for each given conditionare listed in Table 1 The temperature of the fuel was fixed at300K while the temperature of the air stream was fixed at1100K for high-temperatureMILD combustion In this studythe confined wall temperature was held at 900K as deter-mined by considering the results of previous experimentalstudies on various MILD combustors [18 19]

In this study only four species that is CO2 COH

2O and

N2 were considered as the main products in the combustion

gas Their concentrations were determined via simulationwith a UPSR code [20] In the UPSR simulation the combus-tion product compositions of a perfectly mixed methaneairmixture were calculated at aΦ value of 10 Table 2 shows the

concentrations of the main species (mole fractions) in the airstream with varying dilution rates (Ω) The dilution rate isdefined as

Ω =volume of product gas

volume of total gases in air steam (2)

An outflow boundary condition where the diffusionfluxes for all flow variables in the exit direction are zero wasapplied at the outlet boundary and a no-slip condition forthe velocity was applied at the wall For the species equationsa zero-diffusive flux boundary condition was imposed at allboundaries

22 Turbulence Model and Chemical Mechanisms The flowwas calculated using a modified standard 119896-120576 turbulencemodel where the dissipation equation constant (119862

1120576) is set

at 16 instead of 144 as suggested by Dally et al [6] It hasbeen reported that this model showed an excellent predictionperformance of MILD jet combustion results [7] For theradiation heat transfer the discrete ordinates (DO) radiationmodel and weighted sum of gray gases model (WSGGM)were incorporated into the simulations To calculate theMILD combustion reaction the EDC model [21ndash23] withmultistep chemical mechanisms was used

In this study the prediction performances of five chemicalmechanisms were investigated by comparing the flame andpollutant emission characteristics predicted by each chemicalmechanismThefivemodels of chemicalmechanisms consid-ered in the simulations are as follows

(1) A 3-step global chemical mechanism (3-STEP) [24]where the reactions for CH

4and CO oxidation are

CH4+ 15O

2997904rArr CO + 2H

2O

CO + 05O2lArrrArr CO

2

(3)

(2) A modified global chemical mechanism (WD4) [1124 25] in which the H

2oxidation reaction was added

to 3-STEP the oxidation rate of CH4is the same as for

3-STEP while the CO oxidation is as follows

CH4+ 15O

2997904rArr CO + 2H

2O

CO + 05O2lArrrArr CO

2

H2+ 05O

2lArrrArr H

2O

(4)

(3) A skeletal chemical mechanism (SKELETAL) [26]which consists of 16 species and 41 elementary reac-tions

(4) A shortened full chemical mechanism of GRI-v12(DRM-19) [27] which consists of 21 species and 84elementary reactions

(5) AGRI-v211 full chemicalmechanism (GRI-211) [28]which consists of 49 species and 279 elementaryreactions

For the full reaction parameters of these chemical mecha-nisms please refer to the corresponding references

4 Advances in Mechanical Engineering

23 NO Calculations To assess NO emission during MILDcombustion three routes to the formation of the thermalprompt and N

2O-intermediate NOwere considered for each

simulation except for those with GRI-211 which alreadyincludes elementary reactions for NO formation For theother mechanisms that is 3-STEP WD4 SKELETAL andDRM-19 NO formation via the three routes was calculatedfor the simulations as follows

(1) Thermal NO Route The formation of thermal NO wasdetermined from the following three extended Zeldovichmechanisms and the rate coefficients for (5)ndash(7) were takenfrom Baulch et al [29]

O + N2997904rArr N +NO (5)

N +O2lArrrArr O +NO (6)

N +OHlArrrArr H + NO (7)

Based on a quasi-steady assumption for the concentration ofN radicals the net rate of NO formation via reactions (5)ndash(7)could be described by

119889 [NO]119889119905

= 21198961198915 [O] [N2]

times(1 minus ((119896

11990351198961199036[NO]

2) (1198961198915[N2] 1198961198916[O2])))

(1 + ((1198961199035 [NO]) (1198961198916 [O2] + 1198961198917 [OH])))

(8)

where [119883] indicates the concentration of species 119883 and119896119891119895

and 119896119903119895

are the rate constants for the forward andreverse reactions respectively The subscript 119895 represents theequation number (ie (5)ndash(7))

In (8) [O] and [OH] are required In this study theeffect of [OH] was neglected and [O] can be obtained usingthe partial equilibrium approach Considering third-bodyreactions during the O

2dissociation-recombination process

the partial equilibrium [O]was calculated using the followingexpression [30]

[O] = 366411987912[O2]12119890minus27123119879

[molm3] (9)

(2) Prompt NO Route Prompt NO which is also calledFenimore NO [31] can form in a significant quantity in somecombustion environments such as under low-temperaturefuel-rich conditions and with short residence times In thisstudy the prompt NO was calculated using De Soetersquos model[32] for gas-phase fuels and the rate of overall prompt NOformation is expressed as

119889 [NO]119889119905

= 1198911198961015840

pr[O2]119886[N2] [FUEL] 119890minus119864

1015840

119886RT (10)

where 119891 is the correction factor and is given by 119891 = 475 +

00819119899 minus 232Φ + 32Φ2minus 122Φ

3 119899 is the number of carbonatoms per molecule for the hydrocarbon fuel and Φ is the

equivalence ratio Also 1198961015840pr = 64 times 106(RT119901)119886+1 and 1198641015840

119886=

303474125 [Jgmol] these equations were developed at theDepartment of Fuel and Energy at the University of LeedsEngland The superscript 119886 represents the oxygen reactionorder which is related to the oxygen mole fraction in theflame For the conditions used in this study 119886 = 0 for otherconditions the following equation can be used

119886

=

10 119883O2

le 40 times 10minus3

minus395 minus 09 ln (119883O2

) 41 times 10minus3le119883O

2

le111 times 10minus2

minus035 minus 01 ln (119883O2

) 111 times 10minus2lt 119883O

2

lt 003

0 119883O2

ge 003

(11)

(3) N2O-Intermediate NO Route The formation route ofN2O-intermediate NO may also be important in MILD

combustion A previous study suggested that the N2O-

intermediate route may contribute sim90 of NO formedduring MILD combustion In this study only the followingtwo reversible elementary reactions are taken into account[33]

N2+O +MlArrrArr N

2O +M (12)

N2O +OlArrrArr 2NO (13)

The rate of NO formation via theN2O-intermediate route can

be expressed by

119889 [NO]119889119905

= 2 (11989611989113

[N2O] [O] minus 11989611990313[NO]

2) (14)

where [O] is obtained from (9) and [N2O] is calculated from

the quasi-steady-state assumption for N2O (119889[N

2O]119889119905 = 0)

The resulting [N2O] can be expressed by

[N2O] =

11989611989112

[N2] [O] [M] + 11989611990313[NO]

2

11989611990312 [M] + 11989611989113 [O]

(15)

24 Emission Indices for NO and CO The emission index[34] was introduced to quantify NO and CO emission Theemission index of pollutants represents the ratio of the massof species 119894 produced during the combustion process to themass of consumed fuel The emission index for species 119894 (EI

119894)

is defined as

EI119894=

mass of produced 119894th speciesmass of destroyed fuel input

=(tot times 119884119894)outlet minus (air times 119884119894)inlet

(CH4

)inlet

minus (tot times 119884CH4

)outlet

(16)

where CH4

and air are the mass flow rates of the fuel andair streams respectively tot indicates the total inflowingmass flow rate that is the summation of CH

4

and air119884119894is the mass fraction of species 119894 (ie NO or CO) and

Advances in Mechanical Engineering 5

the subscripts inlet and outlet indicate the inlet and outletlocations respectively The mass flow rate for species 119894 at theoutlet was calculated from the density velocity and exit areafor each grid point

3 Results and Discussion

Figure 2 shows the results of the simulations from fourchemical mechanisms for the HM3 condition of H

2CH4

reacting in a MILD jet issuing into a hot and diluted coflowas measured by Dally et al [6] The 3-STEP simulation forH2CH4reacting in a MILD jet was not meaningful because

H2was not considered The SKELETAL DRM-19 and GRI-

211 simulations provided good prediction of the measuredtemperatures and H

2O and O

2concentrations The WD4

simulation also agreed well with the measured temperatureandmain species except for the peak temperature values andH2Omass fraction For the CO and OH species the SKELE-

TAL simulation results were higher than those of the otherchemical mechanisms while the prediction performances oftheDRM-19 andGRI-211 were very similar Additionally theSKELETAL DRM-19 and GRI-211 simulations reasonablypredicted the measured NO mole fraction but the WD4simulation highly overestimated the measured NO It wasconfirmed from Figure 2 that the prediction performancesof the DRM-19 and GRI-211 simulations were very similarand both were very suitable for simulating the reaction ofH2CH4in aMILD jet Recently the prediction performances

of DRM-19 and GRI-211 were also validated with respectto a small-scale combustor fired with CH

4fuel [35] except

for the NO concentration Thus the prediction performanceof simple chemical mechanisms such as 3-STEP WD4 andSKELETAL as compared to the simulation results obtainedusing DRM-19 andGRI-211 for a CH

4-reactingMILD jet will

be discussedFigure 3 shows the simulation results of the 2D temper-

ature distributions obtained using the five different chemicalmechanisms for 00 lt Ω lt 07 Please note that themaximumscales in each legend are different For Ω le 03 only theresult of the GRI-211 simulation was plotted because thetemperature distributions obtained from the other chemicalmechanisms were nearly identical Overall the temperaturedistributions differed according to the dilution and chemicalmechanisms The high-temperature region increased withincreasing dilution rate Using DRM-19 and GRI-211 theflame liftoff was identified at Ω = 05 and the liftoff distancewas largely dependent on the chemical mechanisms At Ω =

07 the flame liftoff and blowout were also identified usingWD4 and GRI-211 respectively The temperature distribu-tions predicted by 3-STEP and DRM-19 were similar to thosepredicted by WD4 and GRI-211 respectively The sensitivityof the dilution rate to the flame liftoff distance predicted byeach chemical mechanism decreased in the following orderGRI-211 gt DRM-19 gt 3-STEP asympWD4 gt SKELETAL

Figure 4 shows the temperature and heat-release rate pro-files at selected axial locations for the given conditions Theoverall temperature profile decreasedwith increasing dilutionrate at the same location For Ω le 03 the temperature

profiles predicted by each chemical mechanism were similarto each other except for the inner region with respect tothe peak temperature especially those upstream Howeverfor Ω ge 05 the temperature profiles simulated usingDRM-19 and GRI-211 were different from those obtainedusing other chemical mechanisms this was attributed to theprediction performance of each chemical mechanism towardthe liftoff and blowout characteristics of the flamesThe heat-release rate was also dependent on the liftoff and blowoutcharacteristics of the flames The peak locations of the heat-release rates simulated via each chemical mechanism werein rough agreement when the flames were stabilized nearthe fuel jet exit In particular the magnitude and locationof the heat-release rates simulated using 3-STEP and WD4were nearly identical regardless of the dilution rate Doublepeaks for the heat-release rate were identified near the edgeof the liftoff flame that is the heat-release rates of DRM-19 at 119909 = 06m for Ω = 05 and of 3-STEP and WD4 at119909 = 02m forΩ = 07 showed double peaksThe double-peakprofile of the heat-release rate was closely related to the edgeflame structure of the liftoff flame The overall flame shapeand liftoff characteristics directly affected the distributions ofspecies concentrations and pollutant emissions the relevanceof those features has been discussed using the followingFigures 5ndash10

Figure 5 shows 2D distributions of the CO concentrations(mole fraction) obtained from the simulation using eachchemical mechanism for Ω = 00 and Ω = 05 ForΩ = 00 the distributions of CO concentrations werelargely dependent on the chemical mechanisms even whenthe flames were stably attached to the fuel jet exit For Ω =

00 the distribution shapes of the CO concentrations for allsimulations were similar except for that using WD4 whilethe magnitudes of the CO concentrations differed somewhatThemagnitude of the maximumCO concentration predictedby each chemical mechanism for Ω = 00 decreased in theorder GRI-211 gt DRM-19 gt SKELETAL gt 3-STEP gt WD4However the distribution of CO concentration was alsodependent on the flame liftoff characteristics ForΩ = 05 themagnitudes and distribution shapes of theCO concentrationsvaried significantly with different chemical mechanismsUsing DRM-19 the distribution of CO concentrations wassignificantly affected by the flame liftoff characteristics andthe location of the downstream CO concentration tail wassimilar to those of 3-STEP and SKELETAL It should be notedthat the distribution and magnitude of CO concentrationssimulated using WD4 showed larger differences than thosesimulated with the other chemical mechanisms for both Ω =

00 andΩ = 05Figure 6 shows 2Ddistributions of theNOconcentrations

simulated by each chemical mechanism for Ω = 00 andΩ = 05 For Ω = 00 the distribution shapes of NOsimulated by chemical mechanisms were similar except forthe magnitudes For each result at Ω = 00 NO was mainlygenerated near the high-temperature flame surface upstreamand theNO concentration became uniform downstreamThemagnitude of the maximum NO concentration predicted byeach chemical mechanism forΩ = 00 decreased in the order3-STEP gtWD4 gt SKELETAL gt DRM-19 gt GRI-211 Similar

6 Advances in Mechanical Engineering

YH2O

400

800

1200

1600

2000

0 002 004 006000

005

010

015

020

025

000

004

008

012

016

000

001

002

003

004

005

YCO

YOH

XNO 0 001 002

0

YO2

Radial distance (m)

0 002 004 006Radial distance (m)

00

002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

times10minus3 times10

minus5

times10minus53

2

1

2

1

0

16

12

8

4

Tem

pera

ture

(K)

WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]

Figure 2 Comparison of the numerical results predicted by each chemical mechanism and measurement at 9 O2at 119885 = 30mm in Dallyrsquos

burner (JHC) [6]

to the CO distribution the distribution of NO concentrationswas also dependent on the flame liftoff characteristics thisfeature was identified for Ω = 05 Overall the magnitudeof the NO concentration for Ω = 05 was much lower thanthat for Ω = 00 For Ω = 05 GRI-211 predicted thatNO was primarily generated near the high-temperature wall

However the conditions were not appropriate for investigat-ing the NO concentration because a very small portion ofthe NO distribution region was captured in the simulationdomain For Ω = 05 the maximum NO concentrationpredicted by DRM-19 was higher than those predicted bythe other chemical mechanisms even though the maximum

Advances in Mechanical Engineering 7

15

10

05

00

2350

2150

1950

1750

1550

1350

1150

950

750

550

350

x (m

)

minus01 0 01

GRI-211r (m)

T (K)

(a)

15

10

05

2000

1850

1700

1550

1400

1250

1100

950

800

650

500

350

GRI-211r (m)

T (K)

00

minus01 0 01

x (m

)

(b)

15

10

05

00

1700

1550

1400

1250

950

800

650

500

350

GRI-2113-STEP WD4 SKELETAL DRM-19

minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)

T (K)

x (m

)

1850

1100

(c)

15

10

05

00

T(K)

950

850

750

650

550

450

350

minus01 0 01

r (m)WD4 SKELETAL

minus01 0 01

r (m)minus01 0 01

r (m)GRI-211

x (m

) 1050

1150

1250

1350

1450

1550

(d)

Figure 3 2D temperature distributions with varying chemical mechanisms and varying dilution rates (a)Ω = 00 (b)Ω = 03 (c) Ω = 05(d)Ω = 07

NO concentration predicted by DRM-19 was not as high asthat for Ω = 00 This implies that the roles of the reactionsrelatedwithNO formation during the simulations can changeaccording to the dilution rate that is they are affected by thecombustion product gas Even though the 2D plots clearlyshow the distributions of NO concentration it is difficult toquantitatively compare the amount of NO emission predictedby each chemicalmechanism Amore detailed comparison ofthe NO emission predicted by each chemical mechanism isdiscussed later using the NO concentration profile and EINOvalues

Figure 7 shows a comparison of the CO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Since the flames predicted by DRM-19 and GRI-211 wereextinguished at Ω = 07 only the results for Ω = 00ndash05are plotted hereafter The CO concentration decreases with

increasing dilution rate at the same axial location Somedifferences in the magnitude of the CO concentrationswere identified especially upstream at the far downstreamlocation the CO concentration profiles predicted by eachchemical mechanism were similar except for that predictedbyWD4 At 119909 = 02m the peak CO concentration predictedby WD4 was located at the center-line while those predictedby the other chemical mechanisms were located near 119903 =

0025m for all dilution rates Additionally the magnitude ofthe CO concentration predicted by WD4 was much lowerthan those predicted by the other chemical mechanismsThe CO concentration profiles except for that predicted byWD4 became similar with increasing dilution rate whenthe flame was stably attached to the fuel jet exit (Ω lt

05) In a previous study on CH4H2MILD combustion

in a JHC burner the modified 119896-120576 model EDC and GRI-211 full chemical mechanisms which are the same used in

8 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

X = 08m

X = 06m

X = 04m

X = 02m

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Radial distance (m)0 002 004 006 008

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(d)

Figure 4 1D cross-sectional temperature and heat of reaction distributions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05 (d)Ω = 07

this study predicted the CO concentration reasonably welleven though the simulated CO concentration was slightlyhigher than the experimental result [11] Considering theCO prediction performance of GRI-211 the CO predictionperformance of DRM-19 was better than those of the otherchemical mechanisms for stable combustion conditionsFrom Figure 5 it is evident that the predicted maximum COconcentration decreased in the order GRI-211 gt DRM-19gt SKELETAL gt 3-STEP gt WD4 under stable combustionconditions Comparing these results with the experimentalones showed that WD4 showed good simulation of the flametemperature and species concentrations for CH

4H2MILD

combustion [8] However the prediction performance ofthe global chemical mechanisms especially WD4 for COconcentration was not as good as those of the chemicalmechanisms that include the elementary CO reactions

Figure 8 shows a comparison of the NO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Please note that the maximum value of the NOmole fractionscale differs for the given dilution rates The predicted NOconcentrations decreased with increasing dilution rate for allchemical mechanisms except GRI-211 Contrary to the COdistribution theNO concentration predicted byGRI-211 waslower than those predicted by other chemical mechanisms

for the undiluted condition of Ω = 00 For Ω = 00 theNO concentration predicted by the chemical mechanismsdecreased in the order 3-STEPgtWD4gt SKELETALgtDRM-19gtGRI-211 OnlyGRI-211 calculated theNO concentrationusing the full NO elementary reactions In a previous studyon CH

4H2MILD combustion in a JHC burner the simu-

lation using GRI-211 with full chemistry predicted the NOconcentration reasonably well even though the simulatedNOconcentration was somewhat lower than the experimentalresult [11] Considering the prediction performance of GRI-211 for NO it seems that the DRM-19 and SKELETAL canalso reasonably predict the NO concentration In particularit has been reported that DRM-19 showed a good resultfor NO emission in the exhaust gases [9] At this stagethere was no difference between the prediction performancesof DRM-19 and GRI-211 for NO concentration Additionalvalidation involving comparisons with the experimental NOconcentrations is required for the NO predictions by DRM-19 and GRI-211 As mentioned earlier the flame structureincluding the NO concentration for Ω ge 05 was affected bythe flame stabilization characteristics Although not shownhere the prediction performance of radicals such as HO and OH by DRM-19 was very similar to that of GRI-211 while SKELETAL relatively overpredicted the radicalconcentrations Consequently it is evident that DRM-19 was

Advances in Mechanical Engineering 9

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XCO

XCO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

82E minus 02

74E minus 02

66E minus 02

58E minus 02

50E minus 02

42E minus 02

34E minus 02

26E minus 02

18E minus 02

10E minus 02

20E minus 03

32E minus 02

29E minus 02

26E minus 02

23E minus 02

20E minus 02

17E minus 02

14E minus 02

11E minus 02

80E minus 03

50E minus 03

20E minus 03

Figure 5 2D distributions of the CO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

as proficient as GRI-211 at predicting the flame temperatureand species concentrations including CO and NO concen-trations

Figure 9 shows the net production rate of CO profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 Please note thatthe minimum and maximum scales of the CO productionrate in the vertical axes were adjusted differently accordingto the dilution rate Similarly to the CO concentrationshown in Figure 7 the COproduction and consumption rates

simulated usingWD4were smaller than those obtained usingthe other chemical mechanisms WD4 could not predictthe CO consumption in the downstream region as well asthe other chemical mechanisms DRM-19 showed a similarprediction performance as GRI-211 for the CO productionand consumption rates except for in the downstream regionfor Ω = 00 For Ω = 05 the CO production rate simulatedwith DRM-19 was different than those obtained using theother chemical mechanisms because the flame predicted byDRM-19 was lifted off It should be noted that at the outside

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

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Page 2: Prediction Performance of Chemical Mechanisms for

Hindawi Publishing CorporationAdvances in Mechanical EngineeringVolume 2013 Article ID 138729 16 pageshttpdxdoiorg1011552013138729

Research ArticlePrediction Performance of Chemical Mechanisms forNumerical Simulation of Methane Jet MILD Combustion

Yu Jeong Kim1 Chang Bo Oh1 and Osamu Fujita2

1 Department of Safety Engineering PukyongNationalUniversity San 100 Yongdang-dong Nam-gu Busan 608-739 Republic of Korea2Division of Mechanical and Space Engineering Hokkaido University N13 W8 Kita-ku Sapporo Hokkaido 060-8628 Japan

Correspondence should be addressed to Chang Bo Oh cbohpknuackr

Received 15 May 2013 Accepted 23 September 2013

Academic Editor Cheng-Xian Lin

Copyright copy 2013 Yu Jeong Kim et al This is an open access article distributed under the Creative Commons Attribution Licensewhich permits unrestricted use distribution and reproduction in any medium provided the original work is properly cited

The prediction performance of five chemical mechanisms (3-STEP WD4 SKELETAL DRM-19 and GRI-211) was investigatedto confirm their suitability for use in numerical simulations of methane combustion in moderate or intense low-oxygen dilution(MILD) A wall-confined jet geometry was introduced to simulate MILD combustion The oxygen level in the coflowing air wasadjusted by mixing the air with combustion products Each chemical mechanism was analyzed with respect to the flame structureand main product including CO and NO the emission indices for CO were also discussed The temperature distributions andheat-release rates predicted by the chemical mechanisms were similar when the flames were stably attached to the fuel jet exitThe temperature distributions and heat-release rates were dependent on the flame liftoff characteristics as were the CO and NOemissionsTheNOconcentration predicted byGRI-211 was lower than those predicted using other chemicalmechanisms althoughDRM-19 predicted a relatively similar value The emission indices for NO (EINO) and CO (EICO) predicted by each chemicalmechanism decreased with increasing dilution rate The predicted EICO had a negative value even at a small dilution rate whichimplies that some of the CO supplied to the air stream is consumed during MILD combustion

1 Introduction

Common high-temperature facilities adopt a combustionprocess to transform the chemical energy of fossil fuelsinto thermal energy A major portion of the energy usedworldwide is still derived from the combustion of vari-ous fossil fuels However this combustion causes manyenvironmental problems including pollutant emission andgreenhouse effect and also inevitably depletes the limitedenergy resources Recent problems with respect to the envi-ronment and energy supply and demand require innovativecombustion technologies in order to reduce the pollutantemission and greenhouse effect by enhancing the thermalefficiency of high-temperature facilities

Moderate or intense low-oxygen dilution (MILD) com-bustion [1] also known as flameless oxidation (FLOX) [2] orhigh-temperature air combustion (HiTAC) [3ndash5] is a promis-ing combustion technology that results in high thermalefficiency and reduced emission of pollutants such as NO

119883

CO and soot by using heat-regenerated high-temperature

low-oxygen air from the product gases Recently numerousstudies have focused on high-temperature air combustionand the development of a MILD combustor

Dally et al [6 7] evaluated turbulent and combustionmodels for the numerical simulation of MILD combustionin a jet burner with hot coflow (JHC) by comparing thesimulation results with those of experiments In the studiesthe standard 119896-120576 turbulent model with a modified 119862

1120576

constant in the dissipation transport equation was suggestedas a suitable model for the simulation of MILD combustionAs a combustion model the eddy dissipation concept (EDC)model adopts global or detailed chemical mechanisms andis known to best predict the flow and mixing fields duringMILD combustion The prediction performance of globaland detailed chemical mechanisms for the simulation ofCH4H2MILD combustion was investigated Wang et al

[8] examined the suitability of six global mechanisms forpredicting the major species concentrations during CH

4H2

combustion underMILD conditions AmodifiedWestbrook-Dryer global mechanism (WD4) which includes modified

2 Advances in Mechanical Engineering

CO and H2oxidation rates showed the best agreement with

experiment results Parente et al [9] investigated the effects ofcombustion models and chemical mechanisms on the MILDmode of CH

4H2combustion in the longitudinal combustor

section In their study two different combustion models thatis the eddy dissipationfinite rate (EDFR) and EDCmodelsand three chemical mechanisms that is a global mechanisma developed reducedmechanism including 22 species (DRM-19) and GRI-v30 were testedThe EDCmodel with DRM-19provided the best prediction of the results obtained by GRI-v30 for the flame structure and global NO emission

Numerous simulation studies have also focused on inves-tigating the prediction performance with respect to NO for-mation under MILD conditions [10ndash13] The JHC proposedbyDally et al [10] was used in these studiesMeasurements oftemperature and O

2 H2O OH and NO distributions during

CH4H2combustion in a JHC under MILD conditions were

conducted using the single-point Raman-Rayleigh laser-induced fluorescence (LIF) technique [10] The temperatureand species distribution results were compared with thelaminar flamelet calculations in the mixture fraction spaceand different chemical pathways especially for the formationof OH and NO were found Mardani and Tabejamaat [11]investigated the NO production mechanisms of CH

4H2

MILD combustion in a JHC In the study the numericalresults obtained by computational fluid dynamics (CFD) andthe zero-dimensional well-stirred reactor (WSR) approacheswere compared with previous measurements obtained byDally et al [10]TheGRI-v211 fullmechanismwas consideredto represent the chemical reactions and the numerical resultswere found to predict the measurements with an acceptableaccuracy The NNH and N

2O routes were also reported to

be the most important pathways for NO formation underMILD conditions Khoshhal et al [12] predicted the NO

119883

emission from a HiTAC furnace and showed that the numer-ical simulation results were in good agreement with theexperimental results when the N

2O-intermediate model was

used Kim et al [13] performed numerical simulations of theflame structures and NO formation in theMILD combustionmode of a JHC using the conditional moment closure (CMC)model In this study the numerical simulations that adoptedthe GRI-v211 full mechanism predicted the experimentalmeasurements reasonably well

In addition numerous studies have focused on thefundamental MILD combustion characteristics using simplegeometries [14] and various fuels [15 16]

To design an optimized MILD combustion burner werequire further information regarding the factors that affectcombustor performance such as the flow mixing andreaction characteristics inside the combustor Numericalapproaches provide a less time- and cost-intensive methodof investigating flow and reaction characteristics inside aMILD combustor than that achieved during the experimentsHence CFD simulation is very useful for investigatingMILDcombustion However reliable flow and combustion modelsare required for effectively utilizing CFD simulation in orderto acquire the key factors for designing a MILD combustorWith respect to the combustionmodel the prediction perfor-mance of the chemical mechanisms should be validated for

Axisymmetric

Computational domain

Oxidizer Fuel

Wall

5mm

200mm

1800

mm

Figure 1 Axisymmetrically wall-confined jet geometry for MILDcombustion

the combustion mode considered Although some chemicalmechanisms have been validated for MILD combustion ofcertain fuels [8 9] more specific information on the chemicalmechanisms of various fuels and the dilution conditions isstill required

The objective of this study is to investigate the predictionperformance of five chemical mechanisms to confirm theirsuitability for the numerical simulation ofMILD combustionA wall-confined jet geometry was introduced to simulateMILD combustion Methane which is the main species ofliquid natural gas (LNG) was used as the fuel and theO2level in the coflow air was adjusted by mixing air with

the combustion products The chemical mechanisms werecompared with respect to the flame structure and mainspecies including NO and the prediction performance ofeach chemical mechanism for the NO and CO emissioncharacteristics is discussed

2 Numerical Methods

21 Geometry and Boundary Conditions Numerical simula-tions were performed for a wall-confined coflow methane jetflame with the commercial code FLUENT 130 [17] Figure 1shows the geometry and simulation domain for a wall-confined axisymmetric coflow jet combustor with a diameterof 200mm and a height of 18m A structured nonuniformtwo-dimensional (2D) grid system was generated for the

Advances in Mechanical Engineering 3

Table 1 Velocity (ms) of air stream with the variation of dilutionrate and air-stream temperature

119879airDilution rate (Ω)

00 03 05 071100K 0375 0530 0740 1221

Table 2 Composition of the main species in the air stream withvariation of dilution rate

Species Dilution rate (Ω)00 03 05 07

O2 0210 0147 0105 0063N2 0790 0766 0750 0734CO 0000 0003 0005 0007CO2 0000 0027 0045 0063H2O 0000 0057 0095 0133

simulation of the coflow jet combustor The total numberof grids used in the simulations was determined as 50400by comparing the flame structure and species concentrationdistributionwith those obtained by the 127000- and 200000-grid systemsThe grid systemwas designed to give a finer gridin the flame region and near the fuel nozzle inlet The innerdiameter of the fuel nozzle was 5mm and the thickness ofthe fuel nozzle was neglected for simplicity Coflowing air wassupplied to the outside of the fuel nozzle

The amounts of fuel and air were controlled by adoptingthe global equivalence ratio (Φ) which is the ratio of thestoichiometric air-to-fuel mass ratio to the actual air-to-fuelmass ratio The equivalence ratio is defined as

Φ =(119860119865)st(119860119865)act

(119860

119865) =

(air times 119884O2

)

(fuel times 119884CH4

)

(1)

where 119860 and 119865 indicate the mass of air and fuel respectively represents the mass flow rate 119884 represents the mass frac-tion and the subscripts st and act indicate the stoichiometricand actual conditions respectively

Pure methane was used as the fuel and the fuel velocitywas fixed at 12ms which corresponds to a Reynolds numberof sim3400 The value of Φ was fixed at 07 in this study Theinflow velocities of the air stream for each given conditionare listed in Table 1 The temperature of the fuel was fixed at300K while the temperature of the air stream was fixed at1100K for high-temperatureMILD combustion In this studythe confined wall temperature was held at 900K as deter-mined by considering the results of previous experimentalstudies on various MILD combustors [18 19]

In this study only four species that is CO2 COH

2O and

N2 were considered as the main products in the combustion

gas Their concentrations were determined via simulationwith a UPSR code [20] In the UPSR simulation the combus-tion product compositions of a perfectly mixed methaneairmixture were calculated at aΦ value of 10 Table 2 shows the

concentrations of the main species (mole fractions) in the airstream with varying dilution rates (Ω) The dilution rate isdefined as

Ω =volume of product gas

volume of total gases in air steam (2)

An outflow boundary condition where the diffusionfluxes for all flow variables in the exit direction are zero wasapplied at the outlet boundary and a no-slip condition forthe velocity was applied at the wall For the species equationsa zero-diffusive flux boundary condition was imposed at allboundaries

22 Turbulence Model and Chemical Mechanisms The flowwas calculated using a modified standard 119896-120576 turbulencemodel where the dissipation equation constant (119862

1120576) is set

at 16 instead of 144 as suggested by Dally et al [6] It hasbeen reported that this model showed an excellent predictionperformance of MILD jet combustion results [7] For theradiation heat transfer the discrete ordinates (DO) radiationmodel and weighted sum of gray gases model (WSGGM)were incorporated into the simulations To calculate theMILD combustion reaction the EDC model [21ndash23] withmultistep chemical mechanisms was used

In this study the prediction performances of five chemicalmechanisms were investigated by comparing the flame andpollutant emission characteristics predicted by each chemicalmechanismThefivemodels of chemicalmechanisms consid-ered in the simulations are as follows

(1) A 3-step global chemical mechanism (3-STEP) [24]where the reactions for CH

4and CO oxidation are

CH4+ 15O

2997904rArr CO + 2H

2O

CO + 05O2lArrrArr CO

2

(3)

(2) A modified global chemical mechanism (WD4) [1124 25] in which the H

2oxidation reaction was added

to 3-STEP the oxidation rate of CH4is the same as for

3-STEP while the CO oxidation is as follows

CH4+ 15O

2997904rArr CO + 2H

2O

CO + 05O2lArrrArr CO

2

H2+ 05O

2lArrrArr H

2O

(4)

(3) A skeletal chemical mechanism (SKELETAL) [26]which consists of 16 species and 41 elementary reac-tions

(4) A shortened full chemical mechanism of GRI-v12(DRM-19) [27] which consists of 21 species and 84elementary reactions

(5) AGRI-v211 full chemicalmechanism (GRI-211) [28]which consists of 49 species and 279 elementaryreactions

For the full reaction parameters of these chemical mecha-nisms please refer to the corresponding references

4 Advances in Mechanical Engineering

23 NO Calculations To assess NO emission during MILDcombustion three routes to the formation of the thermalprompt and N

2O-intermediate NOwere considered for each

simulation except for those with GRI-211 which alreadyincludes elementary reactions for NO formation For theother mechanisms that is 3-STEP WD4 SKELETAL andDRM-19 NO formation via the three routes was calculatedfor the simulations as follows

(1) Thermal NO Route The formation of thermal NO wasdetermined from the following three extended Zeldovichmechanisms and the rate coefficients for (5)ndash(7) were takenfrom Baulch et al [29]

O + N2997904rArr N +NO (5)

N +O2lArrrArr O +NO (6)

N +OHlArrrArr H + NO (7)

Based on a quasi-steady assumption for the concentration ofN radicals the net rate of NO formation via reactions (5)ndash(7)could be described by

119889 [NO]119889119905

= 21198961198915 [O] [N2]

times(1 minus ((119896

11990351198961199036[NO]

2) (1198961198915[N2] 1198961198916[O2])))

(1 + ((1198961199035 [NO]) (1198961198916 [O2] + 1198961198917 [OH])))

(8)

where [119883] indicates the concentration of species 119883 and119896119891119895

and 119896119903119895

are the rate constants for the forward andreverse reactions respectively The subscript 119895 represents theequation number (ie (5)ndash(7))

In (8) [O] and [OH] are required In this study theeffect of [OH] was neglected and [O] can be obtained usingthe partial equilibrium approach Considering third-bodyreactions during the O

2dissociation-recombination process

the partial equilibrium [O]was calculated using the followingexpression [30]

[O] = 366411987912[O2]12119890minus27123119879

[molm3] (9)

(2) Prompt NO Route Prompt NO which is also calledFenimore NO [31] can form in a significant quantity in somecombustion environments such as under low-temperaturefuel-rich conditions and with short residence times In thisstudy the prompt NO was calculated using De Soetersquos model[32] for gas-phase fuels and the rate of overall prompt NOformation is expressed as

119889 [NO]119889119905

= 1198911198961015840

pr[O2]119886[N2] [FUEL] 119890minus119864

1015840

119886RT (10)

where 119891 is the correction factor and is given by 119891 = 475 +

00819119899 minus 232Φ + 32Φ2minus 122Φ

3 119899 is the number of carbonatoms per molecule for the hydrocarbon fuel and Φ is the

equivalence ratio Also 1198961015840pr = 64 times 106(RT119901)119886+1 and 1198641015840

119886=

303474125 [Jgmol] these equations were developed at theDepartment of Fuel and Energy at the University of LeedsEngland The superscript 119886 represents the oxygen reactionorder which is related to the oxygen mole fraction in theflame For the conditions used in this study 119886 = 0 for otherconditions the following equation can be used

119886

=

10 119883O2

le 40 times 10minus3

minus395 minus 09 ln (119883O2

) 41 times 10minus3le119883O

2

le111 times 10minus2

minus035 minus 01 ln (119883O2

) 111 times 10minus2lt 119883O

2

lt 003

0 119883O2

ge 003

(11)

(3) N2O-Intermediate NO Route The formation route ofN2O-intermediate NO may also be important in MILD

combustion A previous study suggested that the N2O-

intermediate route may contribute sim90 of NO formedduring MILD combustion In this study only the followingtwo reversible elementary reactions are taken into account[33]

N2+O +MlArrrArr N

2O +M (12)

N2O +OlArrrArr 2NO (13)

The rate of NO formation via theN2O-intermediate route can

be expressed by

119889 [NO]119889119905

= 2 (11989611989113

[N2O] [O] minus 11989611990313[NO]

2) (14)

where [O] is obtained from (9) and [N2O] is calculated from

the quasi-steady-state assumption for N2O (119889[N

2O]119889119905 = 0)

The resulting [N2O] can be expressed by

[N2O] =

11989611989112

[N2] [O] [M] + 11989611990313[NO]

2

11989611990312 [M] + 11989611989113 [O]

(15)

24 Emission Indices for NO and CO The emission index[34] was introduced to quantify NO and CO emission Theemission index of pollutants represents the ratio of the massof species 119894 produced during the combustion process to themass of consumed fuel The emission index for species 119894 (EI

119894)

is defined as

EI119894=

mass of produced 119894th speciesmass of destroyed fuel input

=(tot times 119884119894)outlet minus (air times 119884119894)inlet

(CH4

)inlet

minus (tot times 119884CH4

)outlet

(16)

where CH4

and air are the mass flow rates of the fuel andair streams respectively tot indicates the total inflowingmass flow rate that is the summation of CH

4

and air119884119894is the mass fraction of species 119894 (ie NO or CO) and

Advances in Mechanical Engineering 5

the subscripts inlet and outlet indicate the inlet and outletlocations respectively The mass flow rate for species 119894 at theoutlet was calculated from the density velocity and exit areafor each grid point

3 Results and Discussion

Figure 2 shows the results of the simulations from fourchemical mechanisms for the HM3 condition of H

2CH4

reacting in a MILD jet issuing into a hot and diluted coflowas measured by Dally et al [6] The 3-STEP simulation forH2CH4reacting in a MILD jet was not meaningful because

H2was not considered The SKELETAL DRM-19 and GRI-

211 simulations provided good prediction of the measuredtemperatures and H

2O and O

2concentrations The WD4

simulation also agreed well with the measured temperatureandmain species except for the peak temperature values andH2Omass fraction For the CO and OH species the SKELE-

TAL simulation results were higher than those of the otherchemical mechanisms while the prediction performances oftheDRM-19 andGRI-211 were very similar Additionally theSKELETAL DRM-19 and GRI-211 simulations reasonablypredicted the measured NO mole fraction but the WD4simulation highly overestimated the measured NO It wasconfirmed from Figure 2 that the prediction performancesof the DRM-19 and GRI-211 simulations were very similarand both were very suitable for simulating the reaction ofH2CH4in aMILD jet Recently the prediction performances

of DRM-19 and GRI-211 were also validated with respectto a small-scale combustor fired with CH

4fuel [35] except

for the NO concentration Thus the prediction performanceof simple chemical mechanisms such as 3-STEP WD4 andSKELETAL as compared to the simulation results obtainedusing DRM-19 andGRI-211 for a CH

4-reactingMILD jet will

be discussedFigure 3 shows the simulation results of the 2D temper-

ature distributions obtained using the five different chemicalmechanisms for 00 lt Ω lt 07 Please note that themaximumscales in each legend are different For Ω le 03 only theresult of the GRI-211 simulation was plotted because thetemperature distributions obtained from the other chemicalmechanisms were nearly identical Overall the temperaturedistributions differed according to the dilution and chemicalmechanisms The high-temperature region increased withincreasing dilution rate Using DRM-19 and GRI-211 theflame liftoff was identified at Ω = 05 and the liftoff distancewas largely dependent on the chemical mechanisms At Ω =

07 the flame liftoff and blowout were also identified usingWD4 and GRI-211 respectively The temperature distribu-tions predicted by 3-STEP and DRM-19 were similar to thosepredicted by WD4 and GRI-211 respectively The sensitivityof the dilution rate to the flame liftoff distance predicted byeach chemical mechanism decreased in the following orderGRI-211 gt DRM-19 gt 3-STEP asympWD4 gt SKELETAL

Figure 4 shows the temperature and heat-release rate pro-files at selected axial locations for the given conditions Theoverall temperature profile decreasedwith increasing dilutionrate at the same location For Ω le 03 the temperature

profiles predicted by each chemical mechanism were similarto each other except for the inner region with respect tothe peak temperature especially those upstream Howeverfor Ω ge 05 the temperature profiles simulated usingDRM-19 and GRI-211 were different from those obtainedusing other chemical mechanisms this was attributed to theprediction performance of each chemical mechanism towardthe liftoff and blowout characteristics of the flamesThe heat-release rate was also dependent on the liftoff and blowoutcharacteristics of the flames The peak locations of the heat-release rates simulated via each chemical mechanism werein rough agreement when the flames were stabilized nearthe fuel jet exit In particular the magnitude and locationof the heat-release rates simulated using 3-STEP and WD4were nearly identical regardless of the dilution rate Doublepeaks for the heat-release rate were identified near the edgeof the liftoff flame that is the heat-release rates of DRM-19 at 119909 = 06m for Ω = 05 and of 3-STEP and WD4 at119909 = 02m forΩ = 07 showed double peaksThe double-peakprofile of the heat-release rate was closely related to the edgeflame structure of the liftoff flame The overall flame shapeand liftoff characteristics directly affected the distributions ofspecies concentrations and pollutant emissions the relevanceof those features has been discussed using the followingFigures 5ndash10

Figure 5 shows 2D distributions of the CO concentrations(mole fraction) obtained from the simulation using eachchemical mechanism for Ω = 00 and Ω = 05 ForΩ = 00 the distributions of CO concentrations werelargely dependent on the chemical mechanisms even whenthe flames were stably attached to the fuel jet exit For Ω =

00 the distribution shapes of the CO concentrations for allsimulations were similar except for that using WD4 whilethe magnitudes of the CO concentrations differed somewhatThemagnitude of the maximumCO concentration predictedby each chemical mechanism for Ω = 00 decreased in theorder GRI-211 gt DRM-19 gt SKELETAL gt 3-STEP gt WD4However the distribution of CO concentration was alsodependent on the flame liftoff characteristics ForΩ = 05 themagnitudes and distribution shapes of theCO concentrationsvaried significantly with different chemical mechanismsUsing DRM-19 the distribution of CO concentrations wassignificantly affected by the flame liftoff characteristics andthe location of the downstream CO concentration tail wassimilar to those of 3-STEP and SKELETAL It should be notedthat the distribution and magnitude of CO concentrationssimulated using WD4 showed larger differences than thosesimulated with the other chemical mechanisms for both Ω =

00 andΩ = 05Figure 6 shows 2Ddistributions of theNOconcentrations

simulated by each chemical mechanism for Ω = 00 andΩ = 05 For Ω = 00 the distribution shapes of NOsimulated by chemical mechanisms were similar except forthe magnitudes For each result at Ω = 00 NO was mainlygenerated near the high-temperature flame surface upstreamand theNO concentration became uniform downstreamThemagnitude of the maximum NO concentration predicted byeach chemical mechanism forΩ = 00 decreased in the order3-STEP gtWD4 gt SKELETAL gt DRM-19 gt GRI-211 Similar

6 Advances in Mechanical Engineering

YH2O

400

800

1200

1600

2000

0 002 004 006000

005

010

015

020

025

000

004

008

012

016

000

001

002

003

004

005

YCO

YOH

XNO 0 001 002

0

YO2

Radial distance (m)

0 002 004 006Radial distance (m)

00

002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

times10minus3 times10

minus5

times10minus53

2

1

2

1

0

16

12

8

4

Tem

pera

ture

(K)

WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]

Figure 2 Comparison of the numerical results predicted by each chemical mechanism and measurement at 9 O2at 119885 = 30mm in Dallyrsquos

burner (JHC) [6]

to the CO distribution the distribution of NO concentrationswas also dependent on the flame liftoff characteristics thisfeature was identified for Ω = 05 Overall the magnitudeof the NO concentration for Ω = 05 was much lower thanthat for Ω = 00 For Ω = 05 GRI-211 predicted thatNO was primarily generated near the high-temperature wall

However the conditions were not appropriate for investigat-ing the NO concentration because a very small portion ofthe NO distribution region was captured in the simulationdomain For Ω = 05 the maximum NO concentrationpredicted by DRM-19 was higher than those predicted bythe other chemical mechanisms even though the maximum

Advances in Mechanical Engineering 7

15

10

05

00

2350

2150

1950

1750

1550

1350

1150

950

750

550

350

x (m

)

minus01 0 01

GRI-211r (m)

T (K)

(a)

15

10

05

2000

1850

1700

1550

1400

1250

1100

950

800

650

500

350

GRI-211r (m)

T (K)

00

minus01 0 01

x (m

)

(b)

15

10

05

00

1700

1550

1400

1250

950

800

650

500

350

GRI-2113-STEP WD4 SKELETAL DRM-19

minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)

T (K)

x (m

)

1850

1100

(c)

15

10

05

00

T(K)

950

850

750

650

550

450

350

minus01 0 01

r (m)WD4 SKELETAL

minus01 0 01

r (m)minus01 0 01

r (m)GRI-211

x (m

) 1050

1150

1250

1350

1450

1550

(d)

Figure 3 2D temperature distributions with varying chemical mechanisms and varying dilution rates (a)Ω = 00 (b)Ω = 03 (c) Ω = 05(d)Ω = 07

NO concentration predicted by DRM-19 was not as high asthat for Ω = 00 This implies that the roles of the reactionsrelatedwithNO formation during the simulations can changeaccording to the dilution rate that is they are affected by thecombustion product gas Even though the 2D plots clearlyshow the distributions of NO concentration it is difficult toquantitatively compare the amount of NO emission predictedby each chemicalmechanism Amore detailed comparison ofthe NO emission predicted by each chemical mechanism isdiscussed later using the NO concentration profile and EINOvalues

Figure 7 shows a comparison of the CO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Since the flames predicted by DRM-19 and GRI-211 wereextinguished at Ω = 07 only the results for Ω = 00ndash05are plotted hereafter The CO concentration decreases with

increasing dilution rate at the same axial location Somedifferences in the magnitude of the CO concentrationswere identified especially upstream at the far downstreamlocation the CO concentration profiles predicted by eachchemical mechanism were similar except for that predictedbyWD4 At 119909 = 02m the peak CO concentration predictedby WD4 was located at the center-line while those predictedby the other chemical mechanisms were located near 119903 =

0025m for all dilution rates Additionally the magnitude ofthe CO concentration predicted by WD4 was much lowerthan those predicted by the other chemical mechanismsThe CO concentration profiles except for that predicted byWD4 became similar with increasing dilution rate whenthe flame was stably attached to the fuel jet exit (Ω lt

05) In a previous study on CH4H2MILD combustion

in a JHC burner the modified 119896-120576 model EDC and GRI-211 full chemical mechanisms which are the same used in

8 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

X = 08m

X = 06m

X = 04m

X = 02m

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Radial distance (m)0 002 004 006 008

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(d)

Figure 4 1D cross-sectional temperature and heat of reaction distributions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05 (d)Ω = 07

this study predicted the CO concentration reasonably welleven though the simulated CO concentration was slightlyhigher than the experimental result [11] Considering theCO prediction performance of GRI-211 the CO predictionperformance of DRM-19 was better than those of the otherchemical mechanisms for stable combustion conditionsFrom Figure 5 it is evident that the predicted maximum COconcentration decreased in the order GRI-211 gt DRM-19gt SKELETAL gt 3-STEP gt WD4 under stable combustionconditions Comparing these results with the experimentalones showed that WD4 showed good simulation of the flametemperature and species concentrations for CH

4H2MILD

combustion [8] However the prediction performance ofthe global chemical mechanisms especially WD4 for COconcentration was not as good as those of the chemicalmechanisms that include the elementary CO reactions

Figure 8 shows a comparison of the NO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Please note that the maximum value of the NOmole fractionscale differs for the given dilution rates The predicted NOconcentrations decreased with increasing dilution rate for allchemical mechanisms except GRI-211 Contrary to the COdistribution theNO concentration predicted byGRI-211 waslower than those predicted by other chemical mechanisms

for the undiluted condition of Ω = 00 For Ω = 00 theNO concentration predicted by the chemical mechanismsdecreased in the order 3-STEPgtWD4gt SKELETALgtDRM-19gtGRI-211 OnlyGRI-211 calculated theNO concentrationusing the full NO elementary reactions In a previous studyon CH

4H2MILD combustion in a JHC burner the simu-

lation using GRI-211 with full chemistry predicted the NOconcentration reasonably well even though the simulatedNOconcentration was somewhat lower than the experimentalresult [11] Considering the prediction performance of GRI-211 for NO it seems that the DRM-19 and SKELETAL canalso reasonably predict the NO concentration In particularit has been reported that DRM-19 showed a good resultfor NO emission in the exhaust gases [9] At this stagethere was no difference between the prediction performancesof DRM-19 and GRI-211 for NO concentration Additionalvalidation involving comparisons with the experimental NOconcentrations is required for the NO predictions by DRM-19 and GRI-211 As mentioned earlier the flame structureincluding the NO concentration for Ω ge 05 was affected bythe flame stabilization characteristics Although not shownhere the prediction performance of radicals such as HO and OH by DRM-19 was very similar to that of GRI-211 while SKELETAL relatively overpredicted the radicalconcentrations Consequently it is evident that DRM-19 was

Advances in Mechanical Engineering 9

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XCO

XCO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

82E minus 02

74E minus 02

66E minus 02

58E minus 02

50E minus 02

42E minus 02

34E minus 02

26E minus 02

18E minus 02

10E minus 02

20E minus 03

32E minus 02

29E minus 02

26E minus 02

23E minus 02

20E minus 02

17E minus 02

14E minus 02

11E minus 02

80E minus 03

50E minus 03

20E minus 03

Figure 5 2D distributions of the CO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

as proficient as GRI-211 at predicting the flame temperatureand species concentrations including CO and NO concen-trations

Figure 9 shows the net production rate of CO profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 Please note thatthe minimum and maximum scales of the CO productionrate in the vertical axes were adjusted differently accordingto the dilution rate Similarly to the CO concentrationshown in Figure 7 the COproduction and consumption rates

simulated usingWD4were smaller than those obtained usingthe other chemical mechanisms WD4 could not predictthe CO consumption in the downstream region as well asthe other chemical mechanisms DRM-19 showed a similarprediction performance as GRI-211 for the CO productionand consumption rates except for in the downstream regionfor Ω = 00 For Ω = 05 the CO production rate simulatedwith DRM-19 was different than those obtained using theother chemical mechanisms because the flame predicted byDRM-19 was lifted off It should be noted that at the outside

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

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Shock and Vibration

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Navigation and Observation

International Journal of

Page 3: Prediction Performance of Chemical Mechanisms for

2 Advances in Mechanical Engineering

CO and H2oxidation rates showed the best agreement with

experiment results Parente et al [9] investigated the effects ofcombustion models and chemical mechanisms on the MILDmode of CH

4H2combustion in the longitudinal combustor

section In their study two different combustion models thatis the eddy dissipationfinite rate (EDFR) and EDCmodelsand three chemical mechanisms that is a global mechanisma developed reducedmechanism including 22 species (DRM-19) and GRI-v30 were testedThe EDCmodel with DRM-19provided the best prediction of the results obtained by GRI-v30 for the flame structure and global NO emission

Numerous simulation studies have also focused on inves-tigating the prediction performance with respect to NO for-mation under MILD conditions [10ndash13] The JHC proposedbyDally et al [10] was used in these studiesMeasurements oftemperature and O

2 H2O OH and NO distributions during

CH4H2combustion in a JHC under MILD conditions were

conducted using the single-point Raman-Rayleigh laser-induced fluorescence (LIF) technique [10] The temperatureand species distribution results were compared with thelaminar flamelet calculations in the mixture fraction spaceand different chemical pathways especially for the formationof OH and NO were found Mardani and Tabejamaat [11]investigated the NO production mechanisms of CH

4H2

MILD combustion in a JHC In the study the numericalresults obtained by computational fluid dynamics (CFD) andthe zero-dimensional well-stirred reactor (WSR) approacheswere compared with previous measurements obtained byDally et al [10]TheGRI-v211 fullmechanismwas consideredto represent the chemical reactions and the numerical resultswere found to predict the measurements with an acceptableaccuracy The NNH and N

2O routes were also reported to

be the most important pathways for NO formation underMILD conditions Khoshhal et al [12] predicted the NO

119883

emission from a HiTAC furnace and showed that the numer-ical simulation results were in good agreement with theexperimental results when the N

2O-intermediate model was

used Kim et al [13] performed numerical simulations of theflame structures and NO formation in theMILD combustionmode of a JHC using the conditional moment closure (CMC)model In this study the numerical simulations that adoptedthe GRI-v211 full mechanism predicted the experimentalmeasurements reasonably well

In addition numerous studies have focused on thefundamental MILD combustion characteristics using simplegeometries [14] and various fuels [15 16]

To design an optimized MILD combustion burner werequire further information regarding the factors that affectcombustor performance such as the flow mixing andreaction characteristics inside the combustor Numericalapproaches provide a less time- and cost-intensive methodof investigating flow and reaction characteristics inside aMILD combustor than that achieved during the experimentsHence CFD simulation is very useful for investigatingMILDcombustion However reliable flow and combustion modelsare required for effectively utilizing CFD simulation in orderto acquire the key factors for designing a MILD combustorWith respect to the combustionmodel the prediction perfor-mance of the chemical mechanisms should be validated for

Axisymmetric

Computational domain

Oxidizer Fuel

Wall

5mm

200mm

1800

mm

Figure 1 Axisymmetrically wall-confined jet geometry for MILDcombustion

the combustion mode considered Although some chemicalmechanisms have been validated for MILD combustion ofcertain fuels [8 9] more specific information on the chemicalmechanisms of various fuels and the dilution conditions isstill required

The objective of this study is to investigate the predictionperformance of five chemical mechanisms to confirm theirsuitability for the numerical simulation ofMILD combustionA wall-confined jet geometry was introduced to simulateMILD combustion Methane which is the main species ofliquid natural gas (LNG) was used as the fuel and theO2level in the coflow air was adjusted by mixing air with

the combustion products The chemical mechanisms werecompared with respect to the flame structure and mainspecies including NO and the prediction performance ofeach chemical mechanism for the NO and CO emissioncharacteristics is discussed

2 Numerical Methods

21 Geometry and Boundary Conditions Numerical simula-tions were performed for a wall-confined coflow methane jetflame with the commercial code FLUENT 130 [17] Figure 1shows the geometry and simulation domain for a wall-confined axisymmetric coflow jet combustor with a diameterof 200mm and a height of 18m A structured nonuniformtwo-dimensional (2D) grid system was generated for the

Advances in Mechanical Engineering 3

Table 1 Velocity (ms) of air stream with the variation of dilutionrate and air-stream temperature

119879airDilution rate (Ω)

00 03 05 071100K 0375 0530 0740 1221

Table 2 Composition of the main species in the air stream withvariation of dilution rate

Species Dilution rate (Ω)00 03 05 07

O2 0210 0147 0105 0063N2 0790 0766 0750 0734CO 0000 0003 0005 0007CO2 0000 0027 0045 0063H2O 0000 0057 0095 0133

simulation of the coflow jet combustor The total numberof grids used in the simulations was determined as 50400by comparing the flame structure and species concentrationdistributionwith those obtained by the 127000- and 200000-grid systemsThe grid systemwas designed to give a finer gridin the flame region and near the fuel nozzle inlet The innerdiameter of the fuel nozzle was 5mm and the thickness ofthe fuel nozzle was neglected for simplicity Coflowing air wassupplied to the outside of the fuel nozzle

The amounts of fuel and air were controlled by adoptingthe global equivalence ratio (Φ) which is the ratio of thestoichiometric air-to-fuel mass ratio to the actual air-to-fuelmass ratio The equivalence ratio is defined as

Φ =(119860119865)st(119860119865)act

(119860

119865) =

(air times 119884O2

)

(fuel times 119884CH4

)

(1)

where 119860 and 119865 indicate the mass of air and fuel respectively represents the mass flow rate 119884 represents the mass frac-tion and the subscripts st and act indicate the stoichiometricand actual conditions respectively

Pure methane was used as the fuel and the fuel velocitywas fixed at 12ms which corresponds to a Reynolds numberof sim3400 The value of Φ was fixed at 07 in this study Theinflow velocities of the air stream for each given conditionare listed in Table 1 The temperature of the fuel was fixed at300K while the temperature of the air stream was fixed at1100K for high-temperatureMILD combustion In this studythe confined wall temperature was held at 900K as deter-mined by considering the results of previous experimentalstudies on various MILD combustors [18 19]

In this study only four species that is CO2 COH

2O and

N2 were considered as the main products in the combustion

gas Their concentrations were determined via simulationwith a UPSR code [20] In the UPSR simulation the combus-tion product compositions of a perfectly mixed methaneairmixture were calculated at aΦ value of 10 Table 2 shows the

concentrations of the main species (mole fractions) in the airstream with varying dilution rates (Ω) The dilution rate isdefined as

Ω =volume of product gas

volume of total gases in air steam (2)

An outflow boundary condition where the diffusionfluxes for all flow variables in the exit direction are zero wasapplied at the outlet boundary and a no-slip condition forthe velocity was applied at the wall For the species equationsa zero-diffusive flux boundary condition was imposed at allboundaries

22 Turbulence Model and Chemical Mechanisms The flowwas calculated using a modified standard 119896-120576 turbulencemodel where the dissipation equation constant (119862

1120576) is set

at 16 instead of 144 as suggested by Dally et al [6] It hasbeen reported that this model showed an excellent predictionperformance of MILD jet combustion results [7] For theradiation heat transfer the discrete ordinates (DO) radiationmodel and weighted sum of gray gases model (WSGGM)were incorporated into the simulations To calculate theMILD combustion reaction the EDC model [21ndash23] withmultistep chemical mechanisms was used

In this study the prediction performances of five chemicalmechanisms were investigated by comparing the flame andpollutant emission characteristics predicted by each chemicalmechanismThefivemodels of chemicalmechanisms consid-ered in the simulations are as follows

(1) A 3-step global chemical mechanism (3-STEP) [24]where the reactions for CH

4and CO oxidation are

CH4+ 15O

2997904rArr CO + 2H

2O

CO + 05O2lArrrArr CO

2

(3)

(2) A modified global chemical mechanism (WD4) [1124 25] in which the H

2oxidation reaction was added

to 3-STEP the oxidation rate of CH4is the same as for

3-STEP while the CO oxidation is as follows

CH4+ 15O

2997904rArr CO + 2H

2O

CO + 05O2lArrrArr CO

2

H2+ 05O

2lArrrArr H

2O

(4)

(3) A skeletal chemical mechanism (SKELETAL) [26]which consists of 16 species and 41 elementary reac-tions

(4) A shortened full chemical mechanism of GRI-v12(DRM-19) [27] which consists of 21 species and 84elementary reactions

(5) AGRI-v211 full chemicalmechanism (GRI-211) [28]which consists of 49 species and 279 elementaryreactions

For the full reaction parameters of these chemical mecha-nisms please refer to the corresponding references

4 Advances in Mechanical Engineering

23 NO Calculations To assess NO emission during MILDcombustion three routes to the formation of the thermalprompt and N

2O-intermediate NOwere considered for each

simulation except for those with GRI-211 which alreadyincludes elementary reactions for NO formation For theother mechanisms that is 3-STEP WD4 SKELETAL andDRM-19 NO formation via the three routes was calculatedfor the simulations as follows

(1) Thermal NO Route The formation of thermal NO wasdetermined from the following three extended Zeldovichmechanisms and the rate coefficients for (5)ndash(7) were takenfrom Baulch et al [29]

O + N2997904rArr N +NO (5)

N +O2lArrrArr O +NO (6)

N +OHlArrrArr H + NO (7)

Based on a quasi-steady assumption for the concentration ofN radicals the net rate of NO formation via reactions (5)ndash(7)could be described by

119889 [NO]119889119905

= 21198961198915 [O] [N2]

times(1 minus ((119896

11990351198961199036[NO]

2) (1198961198915[N2] 1198961198916[O2])))

(1 + ((1198961199035 [NO]) (1198961198916 [O2] + 1198961198917 [OH])))

(8)

where [119883] indicates the concentration of species 119883 and119896119891119895

and 119896119903119895

are the rate constants for the forward andreverse reactions respectively The subscript 119895 represents theequation number (ie (5)ndash(7))

In (8) [O] and [OH] are required In this study theeffect of [OH] was neglected and [O] can be obtained usingthe partial equilibrium approach Considering third-bodyreactions during the O

2dissociation-recombination process

the partial equilibrium [O]was calculated using the followingexpression [30]

[O] = 366411987912[O2]12119890minus27123119879

[molm3] (9)

(2) Prompt NO Route Prompt NO which is also calledFenimore NO [31] can form in a significant quantity in somecombustion environments such as under low-temperaturefuel-rich conditions and with short residence times In thisstudy the prompt NO was calculated using De Soetersquos model[32] for gas-phase fuels and the rate of overall prompt NOformation is expressed as

119889 [NO]119889119905

= 1198911198961015840

pr[O2]119886[N2] [FUEL] 119890minus119864

1015840

119886RT (10)

where 119891 is the correction factor and is given by 119891 = 475 +

00819119899 minus 232Φ + 32Φ2minus 122Φ

3 119899 is the number of carbonatoms per molecule for the hydrocarbon fuel and Φ is the

equivalence ratio Also 1198961015840pr = 64 times 106(RT119901)119886+1 and 1198641015840

119886=

303474125 [Jgmol] these equations were developed at theDepartment of Fuel and Energy at the University of LeedsEngland The superscript 119886 represents the oxygen reactionorder which is related to the oxygen mole fraction in theflame For the conditions used in this study 119886 = 0 for otherconditions the following equation can be used

119886

=

10 119883O2

le 40 times 10minus3

minus395 minus 09 ln (119883O2

) 41 times 10minus3le119883O

2

le111 times 10minus2

minus035 minus 01 ln (119883O2

) 111 times 10minus2lt 119883O

2

lt 003

0 119883O2

ge 003

(11)

(3) N2O-Intermediate NO Route The formation route ofN2O-intermediate NO may also be important in MILD

combustion A previous study suggested that the N2O-

intermediate route may contribute sim90 of NO formedduring MILD combustion In this study only the followingtwo reversible elementary reactions are taken into account[33]

N2+O +MlArrrArr N

2O +M (12)

N2O +OlArrrArr 2NO (13)

The rate of NO formation via theN2O-intermediate route can

be expressed by

119889 [NO]119889119905

= 2 (11989611989113

[N2O] [O] minus 11989611990313[NO]

2) (14)

where [O] is obtained from (9) and [N2O] is calculated from

the quasi-steady-state assumption for N2O (119889[N

2O]119889119905 = 0)

The resulting [N2O] can be expressed by

[N2O] =

11989611989112

[N2] [O] [M] + 11989611990313[NO]

2

11989611990312 [M] + 11989611989113 [O]

(15)

24 Emission Indices for NO and CO The emission index[34] was introduced to quantify NO and CO emission Theemission index of pollutants represents the ratio of the massof species 119894 produced during the combustion process to themass of consumed fuel The emission index for species 119894 (EI

119894)

is defined as

EI119894=

mass of produced 119894th speciesmass of destroyed fuel input

=(tot times 119884119894)outlet minus (air times 119884119894)inlet

(CH4

)inlet

minus (tot times 119884CH4

)outlet

(16)

where CH4

and air are the mass flow rates of the fuel andair streams respectively tot indicates the total inflowingmass flow rate that is the summation of CH

4

and air119884119894is the mass fraction of species 119894 (ie NO or CO) and

Advances in Mechanical Engineering 5

the subscripts inlet and outlet indicate the inlet and outletlocations respectively The mass flow rate for species 119894 at theoutlet was calculated from the density velocity and exit areafor each grid point

3 Results and Discussion

Figure 2 shows the results of the simulations from fourchemical mechanisms for the HM3 condition of H

2CH4

reacting in a MILD jet issuing into a hot and diluted coflowas measured by Dally et al [6] The 3-STEP simulation forH2CH4reacting in a MILD jet was not meaningful because

H2was not considered The SKELETAL DRM-19 and GRI-

211 simulations provided good prediction of the measuredtemperatures and H

2O and O

2concentrations The WD4

simulation also agreed well with the measured temperatureandmain species except for the peak temperature values andH2Omass fraction For the CO and OH species the SKELE-

TAL simulation results were higher than those of the otherchemical mechanisms while the prediction performances oftheDRM-19 andGRI-211 were very similar Additionally theSKELETAL DRM-19 and GRI-211 simulations reasonablypredicted the measured NO mole fraction but the WD4simulation highly overestimated the measured NO It wasconfirmed from Figure 2 that the prediction performancesof the DRM-19 and GRI-211 simulations were very similarand both were very suitable for simulating the reaction ofH2CH4in aMILD jet Recently the prediction performances

of DRM-19 and GRI-211 were also validated with respectto a small-scale combustor fired with CH

4fuel [35] except

for the NO concentration Thus the prediction performanceof simple chemical mechanisms such as 3-STEP WD4 andSKELETAL as compared to the simulation results obtainedusing DRM-19 andGRI-211 for a CH

4-reactingMILD jet will

be discussedFigure 3 shows the simulation results of the 2D temper-

ature distributions obtained using the five different chemicalmechanisms for 00 lt Ω lt 07 Please note that themaximumscales in each legend are different For Ω le 03 only theresult of the GRI-211 simulation was plotted because thetemperature distributions obtained from the other chemicalmechanisms were nearly identical Overall the temperaturedistributions differed according to the dilution and chemicalmechanisms The high-temperature region increased withincreasing dilution rate Using DRM-19 and GRI-211 theflame liftoff was identified at Ω = 05 and the liftoff distancewas largely dependent on the chemical mechanisms At Ω =

07 the flame liftoff and blowout were also identified usingWD4 and GRI-211 respectively The temperature distribu-tions predicted by 3-STEP and DRM-19 were similar to thosepredicted by WD4 and GRI-211 respectively The sensitivityof the dilution rate to the flame liftoff distance predicted byeach chemical mechanism decreased in the following orderGRI-211 gt DRM-19 gt 3-STEP asympWD4 gt SKELETAL

Figure 4 shows the temperature and heat-release rate pro-files at selected axial locations for the given conditions Theoverall temperature profile decreasedwith increasing dilutionrate at the same location For Ω le 03 the temperature

profiles predicted by each chemical mechanism were similarto each other except for the inner region with respect tothe peak temperature especially those upstream Howeverfor Ω ge 05 the temperature profiles simulated usingDRM-19 and GRI-211 were different from those obtainedusing other chemical mechanisms this was attributed to theprediction performance of each chemical mechanism towardthe liftoff and blowout characteristics of the flamesThe heat-release rate was also dependent on the liftoff and blowoutcharacteristics of the flames The peak locations of the heat-release rates simulated via each chemical mechanism werein rough agreement when the flames were stabilized nearthe fuel jet exit In particular the magnitude and locationof the heat-release rates simulated using 3-STEP and WD4were nearly identical regardless of the dilution rate Doublepeaks for the heat-release rate were identified near the edgeof the liftoff flame that is the heat-release rates of DRM-19 at 119909 = 06m for Ω = 05 and of 3-STEP and WD4 at119909 = 02m forΩ = 07 showed double peaksThe double-peakprofile of the heat-release rate was closely related to the edgeflame structure of the liftoff flame The overall flame shapeand liftoff characteristics directly affected the distributions ofspecies concentrations and pollutant emissions the relevanceof those features has been discussed using the followingFigures 5ndash10

Figure 5 shows 2D distributions of the CO concentrations(mole fraction) obtained from the simulation using eachchemical mechanism for Ω = 00 and Ω = 05 ForΩ = 00 the distributions of CO concentrations werelargely dependent on the chemical mechanisms even whenthe flames were stably attached to the fuel jet exit For Ω =

00 the distribution shapes of the CO concentrations for allsimulations were similar except for that using WD4 whilethe magnitudes of the CO concentrations differed somewhatThemagnitude of the maximumCO concentration predictedby each chemical mechanism for Ω = 00 decreased in theorder GRI-211 gt DRM-19 gt SKELETAL gt 3-STEP gt WD4However the distribution of CO concentration was alsodependent on the flame liftoff characteristics ForΩ = 05 themagnitudes and distribution shapes of theCO concentrationsvaried significantly with different chemical mechanismsUsing DRM-19 the distribution of CO concentrations wassignificantly affected by the flame liftoff characteristics andthe location of the downstream CO concentration tail wassimilar to those of 3-STEP and SKELETAL It should be notedthat the distribution and magnitude of CO concentrationssimulated using WD4 showed larger differences than thosesimulated with the other chemical mechanisms for both Ω =

00 andΩ = 05Figure 6 shows 2Ddistributions of theNOconcentrations

simulated by each chemical mechanism for Ω = 00 andΩ = 05 For Ω = 00 the distribution shapes of NOsimulated by chemical mechanisms were similar except forthe magnitudes For each result at Ω = 00 NO was mainlygenerated near the high-temperature flame surface upstreamand theNO concentration became uniform downstreamThemagnitude of the maximum NO concentration predicted byeach chemical mechanism forΩ = 00 decreased in the order3-STEP gtWD4 gt SKELETAL gt DRM-19 gt GRI-211 Similar

6 Advances in Mechanical Engineering

YH2O

400

800

1200

1600

2000

0 002 004 006000

005

010

015

020

025

000

004

008

012

016

000

001

002

003

004

005

YCO

YOH

XNO 0 001 002

0

YO2

Radial distance (m)

0 002 004 006Radial distance (m)

00

002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

times10minus3 times10

minus5

times10minus53

2

1

2

1

0

16

12

8

4

Tem

pera

ture

(K)

WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]

Figure 2 Comparison of the numerical results predicted by each chemical mechanism and measurement at 9 O2at 119885 = 30mm in Dallyrsquos

burner (JHC) [6]

to the CO distribution the distribution of NO concentrationswas also dependent on the flame liftoff characteristics thisfeature was identified for Ω = 05 Overall the magnitudeof the NO concentration for Ω = 05 was much lower thanthat for Ω = 00 For Ω = 05 GRI-211 predicted thatNO was primarily generated near the high-temperature wall

However the conditions were not appropriate for investigat-ing the NO concentration because a very small portion ofthe NO distribution region was captured in the simulationdomain For Ω = 05 the maximum NO concentrationpredicted by DRM-19 was higher than those predicted bythe other chemical mechanisms even though the maximum

Advances in Mechanical Engineering 7

15

10

05

00

2350

2150

1950

1750

1550

1350

1150

950

750

550

350

x (m

)

minus01 0 01

GRI-211r (m)

T (K)

(a)

15

10

05

2000

1850

1700

1550

1400

1250

1100

950

800

650

500

350

GRI-211r (m)

T (K)

00

minus01 0 01

x (m

)

(b)

15

10

05

00

1700

1550

1400

1250

950

800

650

500

350

GRI-2113-STEP WD4 SKELETAL DRM-19

minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)

T (K)

x (m

)

1850

1100

(c)

15

10

05

00

T(K)

950

850

750

650

550

450

350

minus01 0 01

r (m)WD4 SKELETAL

minus01 0 01

r (m)minus01 0 01

r (m)GRI-211

x (m

) 1050

1150

1250

1350

1450

1550

(d)

Figure 3 2D temperature distributions with varying chemical mechanisms and varying dilution rates (a)Ω = 00 (b)Ω = 03 (c) Ω = 05(d)Ω = 07

NO concentration predicted by DRM-19 was not as high asthat for Ω = 00 This implies that the roles of the reactionsrelatedwithNO formation during the simulations can changeaccording to the dilution rate that is they are affected by thecombustion product gas Even though the 2D plots clearlyshow the distributions of NO concentration it is difficult toquantitatively compare the amount of NO emission predictedby each chemicalmechanism Amore detailed comparison ofthe NO emission predicted by each chemical mechanism isdiscussed later using the NO concentration profile and EINOvalues

Figure 7 shows a comparison of the CO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Since the flames predicted by DRM-19 and GRI-211 wereextinguished at Ω = 07 only the results for Ω = 00ndash05are plotted hereafter The CO concentration decreases with

increasing dilution rate at the same axial location Somedifferences in the magnitude of the CO concentrationswere identified especially upstream at the far downstreamlocation the CO concentration profiles predicted by eachchemical mechanism were similar except for that predictedbyWD4 At 119909 = 02m the peak CO concentration predictedby WD4 was located at the center-line while those predictedby the other chemical mechanisms were located near 119903 =

0025m for all dilution rates Additionally the magnitude ofthe CO concentration predicted by WD4 was much lowerthan those predicted by the other chemical mechanismsThe CO concentration profiles except for that predicted byWD4 became similar with increasing dilution rate whenthe flame was stably attached to the fuel jet exit (Ω lt

05) In a previous study on CH4H2MILD combustion

in a JHC burner the modified 119896-120576 model EDC and GRI-211 full chemical mechanisms which are the same used in

8 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

X = 08m

X = 06m

X = 04m

X = 02m

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Radial distance (m)0 002 004 006 008

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(d)

Figure 4 1D cross-sectional temperature and heat of reaction distributions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05 (d)Ω = 07

this study predicted the CO concentration reasonably welleven though the simulated CO concentration was slightlyhigher than the experimental result [11] Considering theCO prediction performance of GRI-211 the CO predictionperformance of DRM-19 was better than those of the otherchemical mechanisms for stable combustion conditionsFrom Figure 5 it is evident that the predicted maximum COconcentration decreased in the order GRI-211 gt DRM-19gt SKELETAL gt 3-STEP gt WD4 under stable combustionconditions Comparing these results with the experimentalones showed that WD4 showed good simulation of the flametemperature and species concentrations for CH

4H2MILD

combustion [8] However the prediction performance ofthe global chemical mechanisms especially WD4 for COconcentration was not as good as those of the chemicalmechanisms that include the elementary CO reactions

Figure 8 shows a comparison of the NO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Please note that the maximum value of the NOmole fractionscale differs for the given dilution rates The predicted NOconcentrations decreased with increasing dilution rate for allchemical mechanisms except GRI-211 Contrary to the COdistribution theNO concentration predicted byGRI-211 waslower than those predicted by other chemical mechanisms

for the undiluted condition of Ω = 00 For Ω = 00 theNO concentration predicted by the chemical mechanismsdecreased in the order 3-STEPgtWD4gt SKELETALgtDRM-19gtGRI-211 OnlyGRI-211 calculated theNO concentrationusing the full NO elementary reactions In a previous studyon CH

4H2MILD combustion in a JHC burner the simu-

lation using GRI-211 with full chemistry predicted the NOconcentration reasonably well even though the simulatedNOconcentration was somewhat lower than the experimentalresult [11] Considering the prediction performance of GRI-211 for NO it seems that the DRM-19 and SKELETAL canalso reasonably predict the NO concentration In particularit has been reported that DRM-19 showed a good resultfor NO emission in the exhaust gases [9] At this stagethere was no difference between the prediction performancesof DRM-19 and GRI-211 for NO concentration Additionalvalidation involving comparisons with the experimental NOconcentrations is required for the NO predictions by DRM-19 and GRI-211 As mentioned earlier the flame structureincluding the NO concentration for Ω ge 05 was affected bythe flame stabilization characteristics Although not shownhere the prediction performance of radicals such as HO and OH by DRM-19 was very similar to that of GRI-211 while SKELETAL relatively overpredicted the radicalconcentrations Consequently it is evident that DRM-19 was

Advances in Mechanical Engineering 9

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XCO

XCO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

82E minus 02

74E minus 02

66E minus 02

58E minus 02

50E minus 02

42E minus 02

34E minus 02

26E minus 02

18E minus 02

10E minus 02

20E minus 03

32E minus 02

29E minus 02

26E minus 02

23E minus 02

20E minus 02

17E minus 02

14E minus 02

11E minus 02

80E minus 03

50E minus 03

20E minus 03

Figure 5 2D distributions of the CO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

as proficient as GRI-211 at predicting the flame temperatureand species concentrations including CO and NO concen-trations

Figure 9 shows the net production rate of CO profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 Please note thatthe minimum and maximum scales of the CO productionrate in the vertical axes were adjusted differently accordingto the dilution rate Similarly to the CO concentrationshown in Figure 7 the COproduction and consumption rates

simulated usingWD4were smaller than those obtained usingthe other chemical mechanisms WD4 could not predictthe CO consumption in the downstream region as well asthe other chemical mechanisms DRM-19 showed a similarprediction performance as GRI-211 for the CO productionand consumption rates except for in the downstream regionfor Ω = 00 For Ω = 05 the CO production rate simulatedwith DRM-19 was different than those obtained using theother chemical mechanisms because the flame predicted byDRM-19 was lifted off It should be noted that at the outside

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

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Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

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Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

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Journal ofEngineeringVolume 2014

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Shock and Vibration

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Mechanical Engineering

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Navigation and Observation

International Journal of

Page 4: Prediction Performance of Chemical Mechanisms for

Advances in Mechanical Engineering 3

Table 1 Velocity (ms) of air stream with the variation of dilutionrate and air-stream temperature

119879airDilution rate (Ω)

00 03 05 071100K 0375 0530 0740 1221

Table 2 Composition of the main species in the air stream withvariation of dilution rate

Species Dilution rate (Ω)00 03 05 07

O2 0210 0147 0105 0063N2 0790 0766 0750 0734CO 0000 0003 0005 0007CO2 0000 0027 0045 0063H2O 0000 0057 0095 0133

simulation of the coflow jet combustor The total numberof grids used in the simulations was determined as 50400by comparing the flame structure and species concentrationdistributionwith those obtained by the 127000- and 200000-grid systemsThe grid systemwas designed to give a finer gridin the flame region and near the fuel nozzle inlet The innerdiameter of the fuel nozzle was 5mm and the thickness ofthe fuel nozzle was neglected for simplicity Coflowing air wassupplied to the outside of the fuel nozzle

The amounts of fuel and air were controlled by adoptingthe global equivalence ratio (Φ) which is the ratio of thestoichiometric air-to-fuel mass ratio to the actual air-to-fuelmass ratio The equivalence ratio is defined as

Φ =(119860119865)st(119860119865)act

(119860

119865) =

(air times 119884O2

)

(fuel times 119884CH4

)

(1)

where 119860 and 119865 indicate the mass of air and fuel respectively represents the mass flow rate 119884 represents the mass frac-tion and the subscripts st and act indicate the stoichiometricand actual conditions respectively

Pure methane was used as the fuel and the fuel velocitywas fixed at 12ms which corresponds to a Reynolds numberof sim3400 The value of Φ was fixed at 07 in this study Theinflow velocities of the air stream for each given conditionare listed in Table 1 The temperature of the fuel was fixed at300K while the temperature of the air stream was fixed at1100K for high-temperatureMILD combustion In this studythe confined wall temperature was held at 900K as deter-mined by considering the results of previous experimentalstudies on various MILD combustors [18 19]

In this study only four species that is CO2 COH

2O and

N2 were considered as the main products in the combustion

gas Their concentrations were determined via simulationwith a UPSR code [20] In the UPSR simulation the combus-tion product compositions of a perfectly mixed methaneairmixture were calculated at aΦ value of 10 Table 2 shows the

concentrations of the main species (mole fractions) in the airstream with varying dilution rates (Ω) The dilution rate isdefined as

Ω =volume of product gas

volume of total gases in air steam (2)

An outflow boundary condition where the diffusionfluxes for all flow variables in the exit direction are zero wasapplied at the outlet boundary and a no-slip condition forthe velocity was applied at the wall For the species equationsa zero-diffusive flux boundary condition was imposed at allboundaries

22 Turbulence Model and Chemical Mechanisms The flowwas calculated using a modified standard 119896-120576 turbulencemodel where the dissipation equation constant (119862

1120576) is set

at 16 instead of 144 as suggested by Dally et al [6] It hasbeen reported that this model showed an excellent predictionperformance of MILD jet combustion results [7] For theradiation heat transfer the discrete ordinates (DO) radiationmodel and weighted sum of gray gases model (WSGGM)were incorporated into the simulations To calculate theMILD combustion reaction the EDC model [21ndash23] withmultistep chemical mechanisms was used

In this study the prediction performances of five chemicalmechanisms were investigated by comparing the flame andpollutant emission characteristics predicted by each chemicalmechanismThefivemodels of chemicalmechanisms consid-ered in the simulations are as follows

(1) A 3-step global chemical mechanism (3-STEP) [24]where the reactions for CH

4and CO oxidation are

CH4+ 15O

2997904rArr CO + 2H

2O

CO + 05O2lArrrArr CO

2

(3)

(2) A modified global chemical mechanism (WD4) [1124 25] in which the H

2oxidation reaction was added

to 3-STEP the oxidation rate of CH4is the same as for

3-STEP while the CO oxidation is as follows

CH4+ 15O

2997904rArr CO + 2H

2O

CO + 05O2lArrrArr CO

2

H2+ 05O

2lArrrArr H

2O

(4)

(3) A skeletal chemical mechanism (SKELETAL) [26]which consists of 16 species and 41 elementary reac-tions

(4) A shortened full chemical mechanism of GRI-v12(DRM-19) [27] which consists of 21 species and 84elementary reactions

(5) AGRI-v211 full chemicalmechanism (GRI-211) [28]which consists of 49 species and 279 elementaryreactions

For the full reaction parameters of these chemical mecha-nisms please refer to the corresponding references

4 Advances in Mechanical Engineering

23 NO Calculations To assess NO emission during MILDcombustion three routes to the formation of the thermalprompt and N

2O-intermediate NOwere considered for each

simulation except for those with GRI-211 which alreadyincludes elementary reactions for NO formation For theother mechanisms that is 3-STEP WD4 SKELETAL andDRM-19 NO formation via the three routes was calculatedfor the simulations as follows

(1) Thermal NO Route The formation of thermal NO wasdetermined from the following three extended Zeldovichmechanisms and the rate coefficients for (5)ndash(7) were takenfrom Baulch et al [29]

O + N2997904rArr N +NO (5)

N +O2lArrrArr O +NO (6)

N +OHlArrrArr H + NO (7)

Based on a quasi-steady assumption for the concentration ofN radicals the net rate of NO formation via reactions (5)ndash(7)could be described by

119889 [NO]119889119905

= 21198961198915 [O] [N2]

times(1 minus ((119896

11990351198961199036[NO]

2) (1198961198915[N2] 1198961198916[O2])))

(1 + ((1198961199035 [NO]) (1198961198916 [O2] + 1198961198917 [OH])))

(8)

where [119883] indicates the concentration of species 119883 and119896119891119895

and 119896119903119895

are the rate constants for the forward andreverse reactions respectively The subscript 119895 represents theequation number (ie (5)ndash(7))

In (8) [O] and [OH] are required In this study theeffect of [OH] was neglected and [O] can be obtained usingthe partial equilibrium approach Considering third-bodyreactions during the O

2dissociation-recombination process

the partial equilibrium [O]was calculated using the followingexpression [30]

[O] = 366411987912[O2]12119890minus27123119879

[molm3] (9)

(2) Prompt NO Route Prompt NO which is also calledFenimore NO [31] can form in a significant quantity in somecombustion environments such as under low-temperaturefuel-rich conditions and with short residence times In thisstudy the prompt NO was calculated using De Soetersquos model[32] for gas-phase fuels and the rate of overall prompt NOformation is expressed as

119889 [NO]119889119905

= 1198911198961015840

pr[O2]119886[N2] [FUEL] 119890minus119864

1015840

119886RT (10)

where 119891 is the correction factor and is given by 119891 = 475 +

00819119899 minus 232Φ + 32Φ2minus 122Φ

3 119899 is the number of carbonatoms per molecule for the hydrocarbon fuel and Φ is the

equivalence ratio Also 1198961015840pr = 64 times 106(RT119901)119886+1 and 1198641015840

119886=

303474125 [Jgmol] these equations were developed at theDepartment of Fuel and Energy at the University of LeedsEngland The superscript 119886 represents the oxygen reactionorder which is related to the oxygen mole fraction in theflame For the conditions used in this study 119886 = 0 for otherconditions the following equation can be used

119886

=

10 119883O2

le 40 times 10minus3

minus395 minus 09 ln (119883O2

) 41 times 10minus3le119883O

2

le111 times 10minus2

minus035 minus 01 ln (119883O2

) 111 times 10minus2lt 119883O

2

lt 003

0 119883O2

ge 003

(11)

(3) N2O-Intermediate NO Route The formation route ofN2O-intermediate NO may also be important in MILD

combustion A previous study suggested that the N2O-

intermediate route may contribute sim90 of NO formedduring MILD combustion In this study only the followingtwo reversible elementary reactions are taken into account[33]

N2+O +MlArrrArr N

2O +M (12)

N2O +OlArrrArr 2NO (13)

The rate of NO formation via theN2O-intermediate route can

be expressed by

119889 [NO]119889119905

= 2 (11989611989113

[N2O] [O] minus 11989611990313[NO]

2) (14)

where [O] is obtained from (9) and [N2O] is calculated from

the quasi-steady-state assumption for N2O (119889[N

2O]119889119905 = 0)

The resulting [N2O] can be expressed by

[N2O] =

11989611989112

[N2] [O] [M] + 11989611990313[NO]

2

11989611990312 [M] + 11989611989113 [O]

(15)

24 Emission Indices for NO and CO The emission index[34] was introduced to quantify NO and CO emission Theemission index of pollutants represents the ratio of the massof species 119894 produced during the combustion process to themass of consumed fuel The emission index for species 119894 (EI

119894)

is defined as

EI119894=

mass of produced 119894th speciesmass of destroyed fuel input

=(tot times 119884119894)outlet minus (air times 119884119894)inlet

(CH4

)inlet

minus (tot times 119884CH4

)outlet

(16)

where CH4

and air are the mass flow rates of the fuel andair streams respectively tot indicates the total inflowingmass flow rate that is the summation of CH

4

and air119884119894is the mass fraction of species 119894 (ie NO or CO) and

Advances in Mechanical Engineering 5

the subscripts inlet and outlet indicate the inlet and outletlocations respectively The mass flow rate for species 119894 at theoutlet was calculated from the density velocity and exit areafor each grid point

3 Results and Discussion

Figure 2 shows the results of the simulations from fourchemical mechanisms for the HM3 condition of H

2CH4

reacting in a MILD jet issuing into a hot and diluted coflowas measured by Dally et al [6] The 3-STEP simulation forH2CH4reacting in a MILD jet was not meaningful because

H2was not considered The SKELETAL DRM-19 and GRI-

211 simulations provided good prediction of the measuredtemperatures and H

2O and O

2concentrations The WD4

simulation also agreed well with the measured temperatureandmain species except for the peak temperature values andH2Omass fraction For the CO and OH species the SKELE-

TAL simulation results were higher than those of the otherchemical mechanisms while the prediction performances oftheDRM-19 andGRI-211 were very similar Additionally theSKELETAL DRM-19 and GRI-211 simulations reasonablypredicted the measured NO mole fraction but the WD4simulation highly overestimated the measured NO It wasconfirmed from Figure 2 that the prediction performancesof the DRM-19 and GRI-211 simulations were very similarand both were very suitable for simulating the reaction ofH2CH4in aMILD jet Recently the prediction performances

of DRM-19 and GRI-211 were also validated with respectto a small-scale combustor fired with CH

4fuel [35] except

for the NO concentration Thus the prediction performanceof simple chemical mechanisms such as 3-STEP WD4 andSKELETAL as compared to the simulation results obtainedusing DRM-19 andGRI-211 for a CH

4-reactingMILD jet will

be discussedFigure 3 shows the simulation results of the 2D temper-

ature distributions obtained using the five different chemicalmechanisms for 00 lt Ω lt 07 Please note that themaximumscales in each legend are different For Ω le 03 only theresult of the GRI-211 simulation was plotted because thetemperature distributions obtained from the other chemicalmechanisms were nearly identical Overall the temperaturedistributions differed according to the dilution and chemicalmechanisms The high-temperature region increased withincreasing dilution rate Using DRM-19 and GRI-211 theflame liftoff was identified at Ω = 05 and the liftoff distancewas largely dependent on the chemical mechanisms At Ω =

07 the flame liftoff and blowout were also identified usingWD4 and GRI-211 respectively The temperature distribu-tions predicted by 3-STEP and DRM-19 were similar to thosepredicted by WD4 and GRI-211 respectively The sensitivityof the dilution rate to the flame liftoff distance predicted byeach chemical mechanism decreased in the following orderGRI-211 gt DRM-19 gt 3-STEP asympWD4 gt SKELETAL

Figure 4 shows the temperature and heat-release rate pro-files at selected axial locations for the given conditions Theoverall temperature profile decreasedwith increasing dilutionrate at the same location For Ω le 03 the temperature

profiles predicted by each chemical mechanism were similarto each other except for the inner region with respect tothe peak temperature especially those upstream Howeverfor Ω ge 05 the temperature profiles simulated usingDRM-19 and GRI-211 were different from those obtainedusing other chemical mechanisms this was attributed to theprediction performance of each chemical mechanism towardthe liftoff and blowout characteristics of the flamesThe heat-release rate was also dependent on the liftoff and blowoutcharacteristics of the flames The peak locations of the heat-release rates simulated via each chemical mechanism werein rough agreement when the flames were stabilized nearthe fuel jet exit In particular the magnitude and locationof the heat-release rates simulated using 3-STEP and WD4were nearly identical regardless of the dilution rate Doublepeaks for the heat-release rate were identified near the edgeof the liftoff flame that is the heat-release rates of DRM-19 at 119909 = 06m for Ω = 05 and of 3-STEP and WD4 at119909 = 02m forΩ = 07 showed double peaksThe double-peakprofile of the heat-release rate was closely related to the edgeflame structure of the liftoff flame The overall flame shapeand liftoff characteristics directly affected the distributions ofspecies concentrations and pollutant emissions the relevanceof those features has been discussed using the followingFigures 5ndash10

Figure 5 shows 2D distributions of the CO concentrations(mole fraction) obtained from the simulation using eachchemical mechanism for Ω = 00 and Ω = 05 ForΩ = 00 the distributions of CO concentrations werelargely dependent on the chemical mechanisms even whenthe flames were stably attached to the fuel jet exit For Ω =

00 the distribution shapes of the CO concentrations for allsimulations were similar except for that using WD4 whilethe magnitudes of the CO concentrations differed somewhatThemagnitude of the maximumCO concentration predictedby each chemical mechanism for Ω = 00 decreased in theorder GRI-211 gt DRM-19 gt SKELETAL gt 3-STEP gt WD4However the distribution of CO concentration was alsodependent on the flame liftoff characteristics ForΩ = 05 themagnitudes and distribution shapes of theCO concentrationsvaried significantly with different chemical mechanismsUsing DRM-19 the distribution of CO concentrations wassignificantly affected by the flame liftoff characteristics andthe location of the downstream CO concentration tail wassimilar to those of 3-STEP and SKELETAL It should be notedthat the distribution and magnitude of CO concentrationssimulated using WD4 showed larger differences than thosesimulated with the other chemical mechanisms for both Ω =

00 andΩ = 05Figure 6 shows 2Ddistributions of theNOconcentrations

simulated by each chemical mechanism for Ω = 00 andΩ = 05 For Ω = 00 the distribution shapes of NOsimulated by chemical mechanisms were similar except forthe magnitudes For each result at Ω = 00 NO was mainlygenerated near the high-temperature flame surface upstreamand theNO concentration became uniform downstreamThemagnitude of the maximum NO concentration predicted byeach chemical mechanism forΩ = 00 decreased in the order3-STEP gtWD4 gt SKELETAL gt DRM-19 gt GRI-211 Similar

6 Advances in Mechanical Engineering

YH2O

400

800

1200

1600

2000

0 002 004 006000

005

010

015

020

025

000

004

008

012

016

000

001

002

003

004

005

YCO

YOH

XNO 0 001 002

0

YO2

Radial distance (m)

0 002 004 006Radial distance (m)

00

002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

times10minus3 times10

minus5

times10minus53

2

1

2

1

0

16

12

8

4

Tem

pera

ture

(K)

WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]

Figure 2 Comparison of the numerical results predicted by each chemical mechanism and measurement at 9 O2at 119885 = 30mm in Dallyrsquos

burner (JHC) [6]

to the CO distribution the distribution of NO concentrationswas also dependent on the flame liftoff characteristics thisfeature was identified for Ω = 05 Overall the magnitudeof the NO concentration for Ω = 05 was much lower thanthat for Ω = 00 For Ω = 05 GRI-211 predicted thatNO was primarily generated near the high-temperature wall

However the conditions were not appropriate for investigat-ing the NO concentration because a very small portion ofthe NO distribution region was captured in the simulationdomain For Ω = 05 the maximum NO concentrationpredicted by DRM-19 was higher than those predicted bythe other chemical mechanisms even though the maximum

Advances in Mechanical Engineering 7

15

10

05

00

2350

2150

1950

1750

1550

1350

1150

950

750

550

350

x (m

)

minus01 0 01

GRI-211r (m)

T (K)

(a)

15

10

05

2000

1850

1700

1550

1400

1250

1100

950

800

650

500

350

GRI-211r (m)

T (K)

00

minus01 0 01

x (m

)

(b)

15

10

05

00

1700

1550

1400

1250

950

800

650

500

350

GRI-2113-STEP WD4 SKELETAL DRM-19

minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)

T (K)

x (m

)

1850

1100

(c)

15

10

05

00

T(K)

950

850

750

650

550

450

350

minus01 0 01

r (m)WD4 SKELETAL

minus01 0 01

r (m)minus01 0 01

r (m)GRI-211

x (m

) 1050

1150

1250

1350

1450

1550

(d)

Figure 3 2D temperature distributions with varying chemical mechanisms and varying dilution rates (a)Ω = 00 (b)Ω = 03 (c) Ω = 05(d)Ω = 07

NO concentration predicted by DRM-19 was not as high asthat for Ω = 00 This implies that the roles of the reactionsrelatedwithNO formation during the simulations can changeaccording to the dilution rate that is they are affected by thecombustion product gas Even though the 2D plots clearlyshow the distributions of NO concentration it is difficult toquantitatively compare the amount of NO emission predictedby each chemicalmechanism Amore detailed comparison ofthe NO emission predicted by each chemical mechanism isdiscussed later using the NO concentration profile and EINOvalues

Figure 7 shows a comparison of the CO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Since the flames predicted by DRM-19 and GRI-211 wereextinguished at Ω = 07 only the results for Ω = 00ndash05are plotted hereafter The CO concentration decreases with

increasing dilution rate at the same axial location Somedifferences in the magnitude of the CO concentrationswere identified especially upstream at the far downstreamlocation the CO concentration profiles predicted by eachchemical mechanism were similar except for that predictedbyWD4 At 119909 = 02m the peak CO concentration predictedby WD4 was located at the center-line while those predictedby the other chemical mechanisms were located near 119903 =

0025m for all dilution rates Additionally the magnitude ofthe CO concentration predicted by WD4 was much lowerthan those predicted by the other chemical mechanismsThe CO concentration profiles except for that predicted byWD4 became similar with increasing dilution rate whenthe flame was stably attached to the fuel jet exit (Ω lt

05) In a previous study on CH4H2MILD combustion

in a JHC burner the modified 119896-120576 model EDC and GRI-211 full chemical mechanisms which are the same used in

8 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

X = 08m

X = 06m

X = 04m

X = 02m

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Radial distance (m)0 002 004 006 008

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(d)

Figure 4 1D cross-sectional temperature and heat of reaction distributions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05 (d)Ω = 07

this study predicted the CO concentration reasonably welleven though the simulated CO concentration was slightlyhigher than the experimental result [11] Considering theCO prediction performance of GRI-211 the CO predictionperformance of DRM-19 was better than those of the otherchemical mechanisms for stable combustion conditionsFrom Figure 5 it is evident that the predicted maximum COconcentration decreased in the order GRI-211 gt DRM-19gt SKELETAL gt 3-STEP gt WD4 under stable combustionconditions Comparing these results with the experimentalones showed that WD4 showed good simulation of the flametemperature and species concentrations for CH

4H2MILD

combustion [8] However the prediction performance ofthe global chemical mechanisms especially WD4 for COconcentration was not as good as those of the chemicalmechanisms that include the elementary CO reactions

Figure 8 shows a comparison of the NO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Please note that the maximum value of the NOmole fractionscale differs for the given dilution rates The predicted NOconcentrations decreased with increasing dilution rate for allchemical mechanisms except GRI-211 Contrary to the COdistribution theNO concentration predicted byGRI-211 waslower than those predicted by other chemical mechanisms

for the undiluted condition of Ω = 00 For Ω = 00 theNO concentration predicted by the chemical mechanismsdecreased in the order 3-STEPgtWD4gt SKELETALgtDRM-19gtGRI-211 OnlyGRI-211 calculated theNO concentrationusing the full NO elementary reactions In a previous studyon CH

4H2MILD combustion in a JHC burner the simu-

lation using GRI-211 with full chemistry predicted the NOconcentration reasonably well even though the simulatedNOconcentration was somewhat lower than the experimentalresult [11] Considering the prediction performance of GRI-211 for NO it seems that the DRM-19 and SKELETAL canalso reasonably predict the NO concentration In particularit has been reported that DRM-19 showed a good resultfor NO emission in the exhaust gases [9] At this stagethere was no difference between the prediction performancesof DRM-19 and GRI-211 for NO concentration Additionalvalidation involving comparisons with the experimental NOconcentrations is required for the NO predictions by DRM-19 and GRI-211 As mentioned earlier the flame structureincluding the NO concentration for Ω ge 05 was affected bythe flame stabilization characteristics Although not shownhere the prediction performance of radicals such as HO and OH by DRM-19 was very similar to that of GRI-211 while SKELETAL relatively overpredicted the radicalconcentrations Consequently it is evident that DRM-19 was

Advances in Mechanical Engineering 9

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XCO

XCO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

82E minus 02

74E minus 02

66E minus 02

58E minus 02

50E minus 02

42E minus 02

34E minus 02

26E minus 02

18E minus 02

10E minus 02

20E minus 03

32E minus 02

29E minus 02

26E minus 02

23E minus 02

20E minus 02

17E minus 02

14E minus 02

11E minus 02

80E minus 03

50E minus 03

20E minus 03

Figure 5 2D distributions of the CO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

as proficient as GRI-211 at predicting the flame temperatureand species concentrations including CO and NO concen-trations

Figure 9 shows the net production rate of CO profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 Please note thatthe minimum and maximum scales of the CO productionrate in the vertical axes were adjusted differently accordingto the dilution rate Similarly to the CO concentrationshown in Figure 7 the COproduction and consumption rates

simulated usingWD4were smaller than those obtained usingthe other chemical mechanisms WD4 could not predictthe CO consumption in the downstream region as well asthe other chemical mechanisms DRM-19 showed a similarprediction performance as GRI-211 for the CO productionand consumption rates except for in the downstream regionfor Ω = 00 For Ω = 05 the CO production rate simulatedwith DRM-19 was different than those obtained using theother chemical mechanisms because the flame predicted byDRM-19 was lifted off It should be noted that at the outside

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

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Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

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Journal ofEngineeringVolume 2014

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Shock and Vibration

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Mechanical Engineering

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International Journal of

Page 5: Prediction Performance of Chemical Mechanisms for

4 Advances in Mechanical Engineering

23 NO Calculations To assess NO emission during MILDcombustion three routes to the formation of the thermalprompt and N

2O-intermediate NOwere considered for each

simulation except for those with GRI-211 which alreadyincludes elementary reactions for NO formation For theother mechanisms that is 3-STEP WD4 SKELETAL andDRM-19 NO formation via the three routes was calculatedfor the simulations as follows

(1) Thermal NO Route The formation of thermal NO wasdetermined from the following three extended Zeldovichmechanisms and the rate coefficients for (5)ndash(7) were takenfrom Baulch et al [29]

O + N2997904rArr N +NO (5)

N +O2lArrrArr O +NO (6)

N +OHlArrrArr H + NO (7)

Based on a quasi-steady assumption for the concentration ofN radicals the net rate of NO formation via reactions (5)ndash(7)could be described by

119889 [NO]119889119905

= 21198961198915 [O] [N2]

times(1 minus ((119896

11990351198961199036[NO]

2) (1198961198915[N2] 1198961198916[O2])))

(1 + ((1198961199035 [NO]) (1198961198916 [O2] + 1198961198917 [OH])))

(8)

where [119883] indicates the concentration of species 119883 and119896119891119895

and 119896119903119895

are the rate constants for the forward andreverse reactions respectively The subscript 119895 represents theequation number (ie (5)ndash(7))

In (8) [O] and [OH] are required In this study theeffect of [OH] was neglected and [O] can be obtained usingthe partial equilibrium approach Considering third-bodyreactions during the O

2dissociation-recombination process

the partial equilibrium [O]was calculated using the followingexpression [30]

[O] = 366411987912[O2]12119890minus27123119879

[molm3] (9)

(2) Prompt NO Route Prompt NO which is also calledFenimore NO [31] can form in a significant quantity in somecombustion environments such as under low-temperaturefuel-rich conditions and with short residence times In thisstudy the prompt NO was calculated using De Soetersquos model[32] for gas-phase fuels and the rate of overall prompt NOformation is expressed as

119889 [NO]119889119905

= 1198911198961015840

pr[O2]119886[N2] [FUEL] 119890minus119864

1015840

119886RT (10)

where 119891 is the correction factor and is given by 119891 = 475 +

00819119899 minus 232Φ + 32Φ2minus 122Φ

3 119899 is the number of carbonatoms per molecule for the hydrocarbon fuel and Φ is the

equivalence ratio Also 1198961015840pr = 64 times 106(RT119901)119886+1 and 1198641015840

119886=

303474125 [Jgmol] these equations were developed at theDepartment of Fuel and Energy at the University of LeedsEngland The superscript 119886 represents the oxygen reactionorder which is related to the oxygen mole fraction in theflame For the conditions used in this study 119886 = 0 for otherconditions the following equation can be used

119886

=

10 119883O2

le 40 times 10minus3

minus395 minus 09 ln (119883O2

) 41 times 10minus3le119883O

2

le111 times 10minus2

minus035 minus 01 ln (119883O2

) 111 times 10minus2lt 119883O

2

lt 003

0 119883O2

ge 003

(11)

(3) N2O-Intermediate NO Route The formation route ofN2O-intermediate NO may also be important in MILD

combustion A previous study suggested that the N2O-

intermediate route may contribute sim90 of NO formedduring MILD combustion In this study only the followingtwo reversible elementary reactions are taken into account[33]

N2+O +MlArrrArr N

2O +M (12)

N2O +OlArrrArr 2NO (13)

The rate of NO formation via theN2O-intermediate route can

be expressed by

119889 [NO]119889119905

= 2 (11989611989113

[N2O] [O] minus 11989611990313[NO]

2) (14)

where [O] is obtained from (9) and [N2O] is calculated from

the quasi-steady-state assumption for N2O (119889[N

2O]119889119905 = 0)

The resulting [N2O] can be expressed by

[N2O] =

11989611989112

[N2] [O] [M] + 11989611990313[NO]

2

11989611990312 [M] + 11989611989113 [O]

(15)

24 Emission Indices for NO and CO The emission index[34] was introduced to quantify NO and CO emission Theemission index of pollutants represents the ratio of the massof species 119894 produced during the combustion process to themass of consumed fuel The emission index for species 119894 (EI

119894)

is defined as

EI119894=

mass of produced 119894th speciesmass of destroyed fuel input

=(tot times 119884119894)outlet minus (air times 119884119894)inlet

(CH4

)inlet

minus (tot times 119884CH4

)outlet

(16)

where CH4

and air are the mass flow rates of the fuel andair streams respectively tot indicates the total inflowingmass flow rate that is the summation of CH

4

and air119884119894is the mass fraction of species 119894 (ie NO or CO) and

Advances in Mechanical Engineering 5

the subscripts inlet and outlet indicate the inlet and outletlocations respectively The mass flow rate for species 119894 at theoutlet was calculated from the density velocity and exit areafor each grid point

3 Results and Discussion

Figure 2 shows the results of the simulations from fourchemical mechanisms for the HM3 condition of H

2CH4

reacting in a MILD jet issuing into a hot and diluted coflowas measured by Dally et al [6] The 3-STEP simulation forH2CH4reacting in a MILD jet was not meaningful because

H2was not considered The SKELETAL DRM-19 and GRI-

211 simulations provided good prediction of the measuredtemperatures and H

2O and O

2concentrations The WD4

simulation also agreed well with the measured temperatureandmain species except for the peak temperature values andH2Omass fraction For the CO and OH species the SKELE-

TAL simulation results were higher than those of the otherchemical mechanisms while the prediction performances oftheDRM-19 andGRI-211 were very similar Additionally theSKELETAL DRM-19 and GRI-211 simulations reasonablypredicted the measured NO mole fraction but the WD4simulation highly overestimated the measured NO It wasconfirmed from Figure 2 that the prediction performancesof the DRM-19 and GRI-211 simulations were very similarand both were very suitable for simulating the reaction ofH2CH4in aMILD jet Recently the prediction performances

of DRM-19 and GRI-211 were also validated with respectto a small-scale combustor fired with CH

4fuel [35] except

for the NO concentration Thus the prediction performanceof simple chemical mechanisms such as 3-STEP WD4 andSKELETAL as compared to the simulation results obtainedusing DRM-19 andGRI-211 for a CH

4-reactingMILD jet will

be discussedFigure 3 shows the simulation results of the 2D temper-

ature distributions obtained using the five different chemicalmechanisms for 00 lt Ω lt 07 Please note that themaximumscales in each legend are different For Ω le 03 only theresult of the GRI-211 simulation was plotted because thetemperature distributions obtained from the other chemicalmechanisms were nearly identical Overall the temperaturedistributions differed according to the dilution and chemicalmechanisms The high-temperature region increased withincreasing dilution rate Using DRM-19 and GRI-211 theflame liftoff was identified at Ω = 05 and the liftoff distancewas largely dependent on the chemical mechanisms At Ω =

07 the flame liftoff and blowout were also identified usingWD4 and GRI-211 respectively The temperature distribu-tions predicted by 3-STEP and DRM-19 were similar to thosepredicted by WD4 and GRI-211 respectively The sensitivityof the dilution rate to the flame liftoff distance predicted byeach chemical mechanism decreased in the following orderGRI-211 gt DRM-19 gt 3-STEP asympWD4 gt SKELETAL

Figure 4 shows the temperature and heat-release rate pro-files at selected axial locations for the given conditions Theoverall temperature profile decreasedwith increasing dilutionrate at the same location For Ω le 03 the temperature

profiles predicted by each chemical mechanism were similarto each other except for the inner region with respect tothe peak temperature especially those upstream Howeverfor Ω ge 05 the temperature profiles simulated usingDRM-19 and GRI-211 were different from those obtainedusing other chemical mechanisms this was attributed to theprediction performance of each chemical mechanism towardthe liftoff and blowout characteristics of the flamesThe heat-release rate was also dependent on the liftoff and blowoutcharacteristics of the flames The peak locations of the heat-release rates simulated via each chemical mechanism werein rough agreement when the flames were stabilized nearthe fuel jet exit In particular the magnitude and locationof the heat-release rates simulated using 3-STEP and WD4were nearly identical regardless of the dilution rate Doublepeaks for the heat-release rate were identified near the edgeof the liftoff flame that is the heat-release rates of DRM-19 at 119909 = 06m for Ω = 05 and of 3-STEP and WD4 at119909 = 02m forΩ = 07 showed double peaksThe double-peakprofile of the heat-release rate was closely related to the edgeflame structure of the liftoff flame The overall flame shapeand liftoff characteristics directly affected the distributions ofspecies concentrations and pollutant emissions the relevanceof those features has been discussed using the followingFigures 5ndash10

Figure 5 shows 2D distributions of the CO concentrations(mole fraction) obtained from the simulation using eachchemical mechanism for Ω = 00 and Ω = 05 ForΩ = 00 the distributions of CO concentrations werelargely dependent on the chemical mechanisms even whenthe flames were stably attached to the fuel jet exit For Ω =

00 the distribution shapes of the CO concentrations for allsimulations were similar except for that using WD4 whilethe magnitudes of the CO concentrations differed somewhatThemagnitude of the maximumCO concentration predictedby each chemical mechanism for Ω = 00 decreased in theorder GRI-211 gt DRM-19 gt SKELETAL gt 3-STEP gt WD4However the distribution of CO concentration was alsodependent on the flame liftoff characteristics ForΩ = 05 themagnitudes and distribution shapes of theCO concentrationsvaried significantly with different chemical mechanismsUsing DRM-19 the distribution of CO concentrations wassignificantly affected by the flame liftoff characteristics andthe location of the downstream CO concentration tail wassimilar to those of 3-STEP and SKELETAL It should be notedthat the distribution and magnitude of CO concentrationssimulated using WD4 showed larger differences than thosesimulated with the other chemical mechanisms for both Ω =

00 andΩ = 05Figure 6 shows 2Ddistributions of theNOconcentrations

simulated by each chemical mechanism for Ω = 00 andΩ = 05 For Ω = 00 the distribution shapes of NOsimulated by chemical mechanisms were similar except forthe magnitudes For each result at Ω = 00 NO was mainlygenerated near the high-temperature flame surface upstreamand theNO concentration became uniform downstreamThemagnitude of the maximum NO concentration predicted byeach chemical mechanism forΩ = 00 decreased in the order3-STEP gtWD4 gt SKELETAL gt DRM-19 gt GRI-211 Similar

6 Advances in Mechanical Engineering

YH2O

400

800

1200

1600

2000

0 002 004 006000

005

010

015

020

025

000

004

008

012

016

000

001

002

003

004

005

YCO

YOH

XNO 0 001 002

0

YO2

Radial distance (m)

0 002 004 006Radial distance (m)

00

002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

times10minus3 times10

minus5

times10minus53

2

1

2

1

0

16

12

8

4

Tem

pera

ture

(K)

WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]

Figure 2 Comparison of the numerical results predicted by each chemical mechanism and measurement at 9 O2at 119885 = 30mm in Dallyrsquos

burner (JHC) [6]

to the CO distribution the distribution of NO concentrationswas also dependent on the flame liftoff characteristics thisfeature was identified for Ω = 05 Overall the magnitudeof the NO concentration for Ω = 05 was much lower thanthat for Ω = 00 For Ω = 05 GRI-211 predicted thatNO was primarily generated near the high-temperature wall

However the conditions were not appropriate for investigat-ing the NO concentration because a very small portion ofthe NO distribution region was captured in the simulationdomain For Ω = 05 the maximum NO concentrationpredicted by DRM-19 was higher than those predicted bythe other chemical mechanisms even though the maximum

Advances in Mechanical Engineering 7

15

10

05

00

2350

2150

1950

1750

1550

1350

1150

950

750

550

350

x (m

)

minus01 0 01

GRI-211r (m)

T (K)

(a)

15

10

05

2000

1850

1700

1550

1400

1250

1100

950

800

650

500

350

GRI-211r (m)

T (K)

00

minus01 0 01

x (m

)

(b)

15

10

05

00

1700

1550

1400

1250

950

800

650

500

350

GRI-2113-STEP WD4 SKELETAL DRM-19

minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)

T (K)

x (m

)

1850

1100

(c)

15

10

05

00

T(K)

950

850

750

650

550

450

350

minus01 0 01

r (m)WD4 SKELETAL

minus01 0 01

r (m)minus01 0 01

r (m)GRI-211

x (m

) 1050

1150

1250

1350

1450

1550

(d)

Figure 3 2D temperature distributions with varying chemical mechanisms and varying dilution rates (a)Ω = 00 (b)Ω = 03 (c) Ω = 05(d)Ω = 07

NO concentration predicted by DRM-19 was not as high asthat for Ω = 00 This implies that the roles of the reactionsrelatedwithNO formation during the simulations can changeaccording to the dilution rate that is they are affected by thecombustion product gas Even though the 2D plots clearlyshow the distributions of NO concentration it is difficult toquantitatively compare the amount of NO emission predictedby each chemicalmechanism Amore detailed comparison ofthe NO emission predicted by each chemical mechanism isdiscussed later using the NO concentration profile and EINOvalues

Figure 7 shows a comparison of the CO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Since the flames predicted by DRM-19 and GRI-211 wereextinguished at Ω = 07 only the results for Ω = 00ndash05are plotted hereafter The CO concentration decreases with

increasing dilution rate at the same axial location Somedifferences in the magnitude of the CO concentrationswere identified especially upstream at the far downstreamlocation the CO concentration profiles predicted by eachchemical mechanism were similar except for that predictedbyWD4 At 119909 = 02m the peak CO concentration predictedby WD4 was located at the center-line while those predictedby the other chemical mechanisms were located near 119903 =

0025m for all dilution rates Additionally the magnitude ofthe CO concentration predicted by WD4 was much lowerthan those predicted by the other chemical mechanismsThe CO concentration profiles except for that predicted byWD4 became similar with increasing dilution rate whenthe flame was stably attached to the fuel jet exit (Ω lt

05) In a previous study on CH4H2MILD combustion

in a JHC burner the modified 119896-120576 model EDC and GRI-211 full chemical mechanisms which are the same used in

8 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

X = 08m

X = 06m

X = 04m

X = 02m

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Radial distance (m)0 002 004 006 008

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(d)

Figure 4 1D cross-sectional temperature and heat of reaction distributions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05 (d)Ω = 07

this study predicted the CO concentration reasonably welleven though the simulated CO concentration was slightlyhigher than the experimental result [11] Considering theCO prediction performance of GRI-211 the CO predictionperformance of DRM-19 was better than those of the otherchemical mechanisms for stable combustion conditionsFrom Figure 5 it is evident that the predicted maximum COconcentration decreased in the order GRI-211 gt DRM-19gt SKELETAL gt 3-STEP gt WD4 under stable combustionconditions Comparing these results with the experimentalones showed that WD4 showed good simulation of the flametemperature and species concentrations for CH

4H2MILD

combustion [8] However the prediction performance ofthe global chemical mechanisms especially WD4 for COconcentration was not as good as those of the chemicalmechanisms that include the elementary CO reactions

Figure 8 shows a comparison of the NO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Please note that the maximum value of the NOmole fractionscale differs for the given dilution rates The predicted NOconcentrations decreased with increasing dilution rate for allchemical mechanisms except GRI-211 Contrary to the COdistribution theNO concentration predicted byGRI-211 waslower than those predicted by other chemical mechanisms

for the undiluted condition of Ω = 00 For Ω = 00 theNO concentration predicted by the chemical mechanismsdecreased in the order 3-STEPgtWD4gt SKELETALgtDRM-19gtGRI-211 OnlyGRI-211 calculated theNO concentrationusing the full NO elementary reactions In a previous studyon CH

4H2MILD combustion in a JHC burner the simu-

lation using GRI-211 with full chemistry predicted the NOconcentration reasonably well even though the simulatedNOconcentration was somewhat lower than the experimentalresult [11] Considering the prediction performance of GRI-211 for NO it seems that the DRM-19 and SKELETAL canalso reasonably predict the NO concentration In particularit has been reported that DRM-19 showed a good resultfor NO emission in the exhaust gases [9] At this stagethere was no difference between the prediction performancesof DRM-19 and GRI-211 for NO concentration Additionalvalidation involving comparisons with the experimental NOconcentrations is required for the NO predictions by DRM-19 and GRI-211 As mentioned earlier the flame structureincluding the NO concentration for Ω ge 05 was affected bythe flame stabilization characteristics Although not shownhere the prediction performance of radicals such as HO and OH by DRM-19 was very similar to that of GRI-211 while SKELETAL relatively overpredicted the radicalconcentrations Consequently it is evident that DRM-19 was

Advances in Mechanical Engineering 9

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XCO

XCO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

82E minus 02

74E minus 02

66E minus 02

58E minus 02

50E minus 02

42E minus 02

34E minus 02

26E minus 02

18E minus 02

10E minus 02

20E minus 03

32E minus 02

29E minus 02

26E minus 02

23E minus 02

20E minus 02

17E minus 02

14E minus 02

11E minus 02

80E minus 03

50E minus 03

20E minus 03

Figure 5 2D distributions of the CO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

as proficient as GRI-211 at predicting the flame temperatureand species concentrations including CO and NO concen-trations

Figure 9 shows the net production rate of CO profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 Please note thatthe minimum and maximum scales of the CO productionrate in the vertical axes were adjusted differently accordingto the dilution rate Similarly to the CO concentrationshown in Figure 7 the COproduction and consumption rates

simulated usingWD4were smaller than those obtained usingthe other chemical mechanisms WD4 could not predictthe CO consumption in the downstream region as well asthe other chemical mechanisms DRM-19 showed a similarprediction performance as GRI-211 for the CO productionand consumption rates except for in the downstream regionfor Ω = 00 For Ω = 05 the CO production rate simulatedwith DRM-19 was different than those obtained using theother chemical mechanisms because the flame predicted byDRM-19 was lifted off It should be noted that at the outside

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

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Shock and Vibration

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Mechanical Engineering

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DistributedSensor Networks

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Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

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Navigation and Observation

International Journal of

Page 6: Prediction Performance of Chemical Mechanisms for

Advances in Mechanical Engineering 5

the subscripts inlet and outlet indicate the inlet and outletlocations respectively The mass flow rate for species 119894 at theoutlet was calculated from the density velocity and exit areafor each grid point

3 Results and Discussion

Figure 2 shows the results of the simulations from fourchemical mechanisms for the HM3 condition of H

2CH4

reacting in a MILD jet issuing into a hot and diluted coflowas measured by Dally et al [6] The 3-STEP simulation forH2CH4reacting in a MILD jet was not meaningful because

H2was not considered The SKELETAL DRM-19 and GRI-

211 simulations provided good prediction of the measuredtemperatures and H

2O and O

2concentrations The WD4

simulation also agreed well with the measured temperatureandmain species except for the peak temperature values andH2Omass fraction For the CO and OH species the SKELE-

TAL simulation results were higher than those of the otherchemical mechanisms while the prediction performances oftheDRM-19 andGRI-211 were very similar Additionally theSKELETAL DRM-19 and GRI-211 simulations reasonablypredicted the measured NO mole fraction but the WD4simulation highly overestimated the measured NO It wasconfirmed from Figure 2 that the prediction performancesof the DRM-19 and GRI-211 simulations were very similarand both were very suitable for simulating the reaction ofH2CH4in aMILD jet Recently the prediction performances

of DRM-19 and GRI-211 were also validated with respectto a small-scale combustor fired with CH

4fuel [35] except

for the NO concentration Thus the prediction performanceof simple chemical mechanisms such as 3-STEP WD4 andSKELETAL as compared to the simulation results obtainedusing DRM-19 andGRI-211 for a CH

4-reactingMILD jet will

be discussedFigure 3 shows the simulation results of the 2D temper-

ature distributions obtained using the five different chemicalmechanisms for 00 lt Ω lt 07 Please note that themaximumscales in each legend are different For Ω le 03 only theresult of the GRI-211 simulation was plotted because thetemperature distributions obtained from the other chemicalmechanisms were nearly identical Overall the temperaturedistributions differed according to the dilution and chemicalmechanisms The high-temperature region increased withincreasing dilution rate Using DRM-19 and GRI-211 theflame liftoff was identified at Ω = 05 and the liftoff distancewas largely dependent on the chemical mechanisms At Ω =

07 the flame liftoff and blowout were also identified usingWD4 and GRI-211 respectively The temperature distribu-tions predicted by 3-STEP and DRM-19 were similar to thosepredicted by WD4 and GRI-211 respectively The sensitivityof the dilution rate to the flame liftoff distance predicted byeach chemical mechanism decreased in the following orderGRI-211 gt DRM-19 gt 3-STEP asympWD4 gt SKELETAL

Figure 4 shows the temperature and heat-release rate pro-files at selected axial locations for the given conditions Theoverall temperature profile decreasedwith increasing dilutionrate at the same location For Ω le 03 the temperature

profiles predicted by each chemical mechanism were similarto each other except for the inner region with respect tothe peak temperature especially those upstream Howeverfor Ω ge 05 the temperature profiles simulated usingDRM-19 and GRI-211 were different from those obtainedusing other chemical mechanisms this was attributed to theprediction performance of each chemical mechanism towardthe liftoff and blowout characteristics of the flamesThe heat-release rate was also dependent on the liftoff and blowoutcharacteristics of the flames The peak locations of the heat-release rates simulated via each chemical mechanism werein rough agreement when the flames were stabilized nearthe fuel jet exit In particular the magnitude and locationof the heat-release rates simulated using 3-STEP and WD4were nearly identical regardless of the dilution rate Doublepeaks for the heat-release rate were identified near the edgeof the liftoff flame that is the heat-release rates of DRM-19 at 119909 = 06m for Ω = 05 and of 3-STEP and WD4 at119909 = 02m forΩ = 07 showed double peaksThe double-peakprofile of the heat-release rate was closely related to the edgeflame structure of the liftoff flame The overall flame shapeand liftoff characteristics directly affected the distributions ofspecies concentrations and pollutant emissions the relevanceof those features has been discussed using the followingFigures 5ndash10

Figure 5 shows 2D distributions of the CO concentrations(mole fraction) obtained from the simulation using eachchemical mechanism for Ω = 00 and Ω = 05 ForΩ = 00 the distributions of CO concentrations werelargely dependent on the chemical mechanisms even whenthe flames were stably attached to the fuel jet exit For Ω =

00 the distribution shapes of the CO concentrations for allsimulations were similar except for that using WD4 whilethe magnitudes of the CO concentrations differed somewhatThemagnitude of the maximumCO concentration predictedby each chemical mechanism for Ω = 00 decreased in theorder GRI-211 gt DRM-19 gt SKELETAL gt 3-STEP gt WD4However the distribution of CO concentration was alsodependent on the flame liftoff characteristics ForΩ = 05 themagnitudes and distribution shapes of theCO concentrationsvaried significantly with different chemical mechanismsUsing DRM-19 the distribution of CO concentrations wassignificantly affected by the flame liftoff characteristics andthe location of the downstream CO concentration tail wassimilar to those of 3-STEP and SKELETAL It should be notedthat the distribution and magnitude of CO concentrationssimulated using WD4 showed larger differences than thosesimulated with the other chemical mechanisms for both Ω =

00 andΩ = 05Figure 6 shows 2Ddistributions of theNOconcentrations

simulated by each chemical mechanism for Ω = 00 andΩ = 05 For Ω = 00 the distribution shapes of NOsimulated by chemical mechanisms were similar except forthe magnitudes For each result at Ω = 00 NO was mainlygenerated near the high-temperature flame surface upstreamand theNO concentration became uniform downstreamThemagnitude of the maximum NO concentration predicted byeach chemical mechanism forΩ = 00 decreased in the order3-STEP gtWD4 gt SKELETAL gt DRM-19 gt GRI-211 Similar

6 Advances in Mechanical Engineering

YH2O

400

800

1200

1600

2000

0 002 004 006000

005

010

015

020

025

000

004

008

012

016

000

001

002

003

004

005

YCO

YOH

XNO 0 001 002

0

YO2

Radial distance (m)

0 002 004 006Radial distance (m)

00

002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

times10minus3 times10

minus5

times10minus53

2

1

2

1

0

16

12

8

4

Tem

pera

ture

(K)

WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]

Figure 2 Comparison of the numerical results predicted by each chemical mechanism and measurement at 9 O2at 119885 = 30mm in Dallyrsquos

burner (JHC) [6]

to the CO distribution the distribution of NO concentrationswas also dependent on the flame liftoff characteristics thisfeature was identified for Ω = 05 Overall the magnitudeof the NO concentration for Ω = 05 was much lower thanthat for Ω = 00 For Ω = 05 GRI-211 predicted thatNO was primarily generated near the high-temperature wall

However the conditions were not appropriate for investigat-ing the NO concentration because a very small portion ofthe NO distribution region was captured in the simulationdomain For Ω = 05 the maximum NO concentrationpredicted by DRM-19 was higher than those predicted bythe other chemical mechanisms even though the maximum

Advances in Mechanical Engineering 7

15

10

05

00

2350

2150

1950

1750

1550

1350

1150

950

750

550

350

x (m

)

minus01 0 01

GRI-211r (m)

T (K)

(a)

15

10

05

2000

1850

1700

1550

1400

1250

1100

950

800

650

500

350

GRI-211r (m)

T (K)

00

minus01 0 01

x (m

)

(b)

15

10

05

00

1700

1550

1400

1250

950

800

650

500

350

GRI-2113-STEP WD4 SKELETAL DRM-19

minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)

T (K)

x (m

)

1850

1100

(c)

15

10

05

00

T(K)

950

850

750

650

550

450

350

minus01 0 01

r (m)WD4 SKELETAL

minus01 0 01

r (m)minus01 0 01

r (m)GRI-211

x (m

) 1050

1150

1250

1350

1450

1550

(d)

Figure 3 2D temperature distributions with varying chemical mechanisms and varying dilution rates (a)Ω = 00 (b)Ω = 03 (c) Ω = 05(d)Ω = 07

NO concentration predicted by DRM-19 was not as high asthat for Ω = 00 This implies that the roles of the reactionsrelatedwithNO formation during the simulations can changeaccording to the dilution rate that is they are affected by thecombustion product gas Even though the 2D plots clearlyshow the distributions of NO concentration it is difficult toquantitatively compare the amount of NO emission predictedby each chemicalmechanism Amore detailed comparison ofthe NO emission predicted by each chemical mechanism isdiscussed later using the NO concentration profile and EINOvalues

Figure 7 shows a comparison of the CO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Since the flames predicted by DRM-19 and GRI-211 wereextinguished at Ω = 07 only the results for Ω = 00ndash05are plotted hereafter The CO concentration decreases with

increasing dilution rate at the same axial location Somedifferences in the magnitude of the CO concentrationswere identified especially upstream at the far downstreamlocation the CO concentration profiles predicted by eachchemical mechanism were similar except for that predictedbyWD4 At 119909 = 02m the peak CO concentration predictedby WD4 was located at the center-line while those predictedby the other chemical mechanisms were located near 119903 =

0025m for all dilution rates Additionally the magnitude ofthe CO concentration predicted by WD4 was much lowerthan those predicted by the other chemical mechanismsThe CO concentration profiles except for that predicted byWD4 became similar with increasing dilution rate whenthe flame was stably attached to the fuel jet exit (Ω lt

05) In a previous study on CH4H2MILD combustion

in a JHC burner the modified 119896-120576 model EDC and GRI-211 full chemical mechanisms which are the same used in

8 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

X = 08m

X = 06m

X = 04m

X = 02m

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Radial distance (m)0 002 004 006 008

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(d)

Figure 4 1D cross-sectional temperature and heat of reaction distributions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05 (d)Ω = 07

this study predicted the CO concentration reasonably welleven though the simulated CO concentration was slightlyhigher than the experimental result [11] Considering theCO prediction performance of GRI-211 the CO predictionperformance of DRM-19 was better than those of the otherchemical mechanisms for stable combustion conditionsFrom Figure 5 it is evident that the predicted maximum COconcentration decreased in the order GRI-211 gt DRM-19gt SKELETAL gt 3-STEP gt WD4 under stable combustionconditions Comparing these results with the experimentalones showed that WD4 showed good simulation of the flametemperature and species concentrations for CH

4H2MILD

combustion [8] However the prediction performance ofthe global chemical mechanisms especially WD4 for COconcentration was not as good as those of the chemicalmechanisms that include the elementary CO reactions

Figure 8 shows a comparison of the NO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Please note that the maximum value of the NOmole fractionscale differs for the given dilution rates The predicted NOconcentrations decreased with increasing dilution rate for allchemical mechanisms except GRI-211 Contrary to the COdistribution theNO concentration predicted byGRI-211 waslower than those predicted by other chemical mechanisms

for the undiluted condition of Ω = 00 For Ω = 00 theNO concentration predicted by the chemical mechanismsdecreased in the order 3-STEPgtWD4gt SKELETALgtDRM-19gtGRI-211 OnlyGRI-211 calculated theNO concentrationusing the full NO elementary reactions In a previous studyon CH

4H2MILD combustion in a JHC burner the simu-

lation using GRI-211 with full chemistry predicted the NOconcentration reasonably well even though the simulatedNOconcentration was somewhat lower than the experimentalresult [11] Considering the prediction performance of GRI-211 for NO it seems that the DRM-19 and SKELETAL canalso reasonably predict the NO concentration In particularit has been reported that DRM-19 showed a good resultfor NO emission in the exhaust gases [9] At this stagethere was no difference between the prediction performancesof DRM-19 and GRI-211 for NO concentration Additionalvalidation involving comparisons with the experimental NOconcentrations is required for the NO predictions by DRM-19 and GRI-211 As mentioned earlier the flame structureincluding the NO concentration for Ω ge 05 was affected bythe flame stabilization characteristics Although not shownhere the prediction performance of radicals such as HO and OH by DRM-19 was very similar to that of GRI-211 while SKELETAL relatively overpredicted the radicalconcentrations Consequently it is evident that DRM-19 was

Advances in Mechanical Engineering 9

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XCO

XCO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

82E minus 02

74E minus 02

66E minus 02

58E minus 02

50E minus 02

42E minus 02

34E minus 02

26E minus 02

18E minus 02

10E minus 02

20E minus 03

32E minus 02

29E minus 02

26E minus 02

23E minus 02

20E minus 02

17E minus 02

14E minus 02

11E minus 02

80E minus 03

50E minus 03

20E minus 03

Figure 5 2D distributions of the CO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

as proficient as GRI-211 at predicting the flame temperatureand species concentrations including CO and NO concen-trations

Figure 9 shows the net production rate of CO profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 Please note thatthe minimum and maximum scales of the CO productionrate in the vertical axes were adjusted differently accordingto the dilution rate Similarly to the CO concentrationshown in Figure 7 the COproduction and consumption rates

simulated usingWD4were smaller than those obtained usingthe other chemical mechanisms WD4 could not predictthe CO consumption in the downstream region as well asthe other chemical mechanisms DRM-19 showed a similarprediction performance as GRI-211 for the CO productionand consumption rates except for in the downstream regionfor Ω = 00 For Ω = 05 the CO production rate simulatedwith DRM-19 was different than those obtained using theother chemical mechanisms because the flame predicted byDRM-19 was lifted off It should be noted that at the outside

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

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International Journal of

Page 7: Prediction Performance of Chemical Mechanisms for

6 Advances in Mechanical Engineering

YH2O

400

800

1200

1600

2000

0 002 004 006000

005

010

015

020

025

000

004

008

012

016

000

001

002

003

004

005

YCO

YOH

XNO 0 001 002

0

YO2

Radial distance (m)

0 002 004 006Radial distance (m)

00

002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

0 002 004 006Radial distance (m)

times10minus3 times10

minus5

times10minus53

2

1

2

1

0

16

12

8

4

Tem

pera

ture

(K)

WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]WD4

SKELETAL

DRM-19GRI-211

Exp by Dally et al [6]

Figure 2 Comparison of the numerical results predicted by each chemical mechanism and measurement at 9 O2at 119885 = 30mm in Dallyrsquos

burner (JHC) [6]

to the CO distribution the distribution of NO concentrationswas also dependent on the flame liftoff characteristics thisfeature was identified for Ω = 05 Overall the magnitudeof the NO concentration for Ω = 05 was much lower thanthat for Ω = 00 For Ω = 05 GRI-211 predicted thatNO was primarily generated near the high-temperature wall

However the conditions were not appropriate for investigat-ing the NO concentration because a very small portion ofthe NO distribution region was captured in the simulationdomain For Ω = 05 the maximum NO concentrationpredicted by DRM-19 was higher than those predicted bythe other chemical mechanisms even though the maximum

Advances in Mechanical Engineering 7

15

10

05

00

2350

2150

1950

1750

1550

1350

1150

950

750

550

350

x (m

)

minus01 0 01

GRI-211r (m)

T (K)

(a)

15

10

05

2000

1850

1700

1550

1400

1250

1100

950

800

650

500

350

GRI-211r (m)

T (K)

00

minus01 0 01

x (m

)

(b)

15

10

05

00

1700

1550

1400

1250

950

800

650

500

350

GRI-2113-STEP WD4 SKELETAL DRM-19

minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)

T (K)

x (m

)

1850

1100

(c)

15

10

05

00

T(K)

950

850

750

650

550

450

350

minus01 0 01

r (m)WD4 SKELETAL

minus01 0 01

r (m)minus01 0 01

r (m)GRI-211

x (m

) 1050

1150

1250

1350

1450

1550

(d)

Figure 3 2D temperature distributions with varying chemical mechanisms and varying dilution rates (a)Ω = 00 (b)Ω = 03 (c) Ω = 05(d)Ω = 07

NO concentration predicted by DRM-19 was not as high asthat for Ω = 00 This implies that the roles of the reactionsrelatedwithNO formation during the simulations can changeaccording to the dilution rate that is they are affected by thecombustion product gas Even though the 2D plots clearlyshow the distributions of NO concentration it is difficult toquantitatively compare the amount of NO emission predictedby each chemicalmechanism Amore detailed comparison ofthe NO emission predicted by each chemical mechanism isdiscussed later using the NO concentration profile and EINOvalues

Figure 7 shows a comparison of the CO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Since the flames predicted by DRM-19 and GRI-211 wereextinguished at Ω = 07 only the results for Ω = 00ndash05are plotted hereafter The CO concentration decreases with

increasing dilution rate at the same axial location Somedifferences in the magnitude of the CO concentrationswere identified especially upstream at the far downstreamlocation the CO concentration profiles predicted by eachchemical mechanism were similar except for that predictedbyWD4 At 119909 = 02m the peak CO concentration predictedby WD4 was located at the center-line while those predictedby the other chemical mechanisms were located near 119903 =

0025m for all dilution rates Additionally the magnitude ofthe CO concentration predicted by WD4 was much lowerthan those predicted by the other chemical mechanismsThe CO concentration profiles except for that predicted byWD4 became similar with increasing dilution rate whenthe flame was stably attached to the fuel jet exit (Ω lt

05) In a previous study on CH4H2MILD combustion

in a JHC burner the modified 119896-120576 model EDC and GRI-211 full chemical mechanisms which are the same used in

8 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

X = 08m

X = 06m

X = 04m

X = 02m

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Radial distance (m)0 002 004 006 008

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(d)

Figure 4 1D cross-sectional temperature and heat of reaction distributions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05 (d)Ω = 07

this study predicted the CO concentration reasonably welleven though the simulated CO concentration was slightlyhigher than the experimental result [11] Considering theCO prediction performance of GRI-211 the CO predictionperformance of DRM-19 was better than those of the otherchemical mechanisms for stable combustion conditionsFrom Figure 5 it is evident that the predicted maximum COconcentration decreased in the order GRI-211 gt DRM-19gt SKELETAL gt 3-STEP gt WD4 under stable combustionconditions Comparing these results with the experimentalones showed that WD4 showed good simulation of the flametemperature and species concentrations for CH

4H2MILD

combustion [8] However the prediction performance ofthe global chemical mechanisms especially WD4 for COconcentration was not as good as those of the chemicalmechanisms that include the elementary CO reactions

Figure 8 shows a comparison of the NO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Please note that the maximum value of the NOmole fractionscale differs for the given dilution rates The predicted NOconcentrations decreased with increasing dilution rate for allchemical mechanisms except GRI-211 Contrary to the COdistribution theNO concentration predicted byGRI-211 waslower than those predicted by other chemical mechanisms

for the undiluted condition of Ω = 00 For Ω = 00 theNO concentration predicted by the chemical mechanismsdecreased in the order 3-STEPgtWD4gt SKELETALgtDRM-19gtGRI-211 OnlyGRI-211 calculated theNO concentrationusing the full NO elementary reactions In a previous studyon CH

4H2MILD combustion in a JHC burner the simu-

lation using GRI-211 with full chemistry predicted the NOconcentration reasonably well even though the simulatedNOconcentration was somewhat lower than the experimentalresult [11] Considering the prediction performance of GRI-211 for NO it seems that the DRM-19 and SKELETAL canalso reasonably predict the NO concentration In particularit has been reported that DRM-19 showed a good resultfor NO emission in the exhaust gases [9] At this stagethere was no difference between the prediction performancesof DRM-19 and GRI-211 for NO concentration Additionalvalidation involving comparisons with the experimental NOconcentrations is required for the NO predictions by DRM-19 and GRI-211 As mentioned earlier the flame structureincluding the NO concentration for Ω ge 05 was affected bythe flame stabilization characteristics Although not shownhere the prediction performance of radicals such as HO and OH by DRM-19 was very similar to that of GRI-211 while SKELETAL relatively overpredicted the radicalconcentrations Consequently it is evident that DRM-19 was

Advances in Mechanical Engineering 9

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XCO

XCO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

82E minus 02

74E minus 02

66E minus 02

58E minus 02

50E minus 02

42E minus 02

34E minus 02

26E minus 02

18E minus 02

10E minus 02

20E minus 03

32E minus 02

29E minus 02

26E minus 02

23E minus 02

20E minus 02

17E minus 02

14E minus 02

11E minus 02

80E minus 03

50E minus 03

20E minus 03

Figure 5 2D distributions of the CO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

as proficient as GRI-211 at predicting the flame temperatureand species concentrations including CO and NO concen-trations

Figure 9 shows the net production rate of CO profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 Please note thatthe minimum and maximum scales of the CO productionrate in the vertical axes were adjusted differently accordingto the dilution rate Similarly to the CO concentrationshown in Figure 7 the COproduction and consumption rates

simulated usingWD4were smaller than those obtained usingthe other chemical mechanisms WD4 could not predictthe CO consumption in the downstream region as well asthe other chemical mechanisms DRM-19 showed a similarprediction performance as GRI-211 for the CO productionand consumption rates except for in the downstream regionfor Ω = 00 For Ω = 05 the CO production rate simulatedwith DRM-19 was different than those obtained using theother chemical mechanisms because the flame predicted byDRM-19 was lifted off It should be noted that at the outside

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

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Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

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RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

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Journal ofEngineeringVolume 2014

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Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

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Civil EngineeringAdvances in

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DistributedSensor Networks

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thinspJournalthinspofthinsp

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Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

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Navigation and Observation

International Journal of

Page 8: Prediction Performance of Chemical Mechanisms for

Advances in Mechanical Engineering 7

15

10

05

00

2350

2150

1950

1750

1550

1350

1150

950

750

550

350

x (m

)

minus01 0 01

GRI-211r (m)

T (K)

(a)

15

10

05

2000

1850

1700

1550

1400

1250

1100

950

800

650

500

350

GRI-211r (m)

T (K)

00

minus01 0 01

x (m

)

(b)

15

10

05

00

1700

1550

1400

1250

950

800

650

500

350

GRI-2113-STEP WD4 SKELETAL DRM-19

minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)minus01 0 01

r (m)

T (K)

x (m

)

1850

1100

(c)

15

10

05

00

T(K)

950

850

750

650

550

450

350

minus01 0 01

r (m)WD4 SKELETAL

minus01 0 01

r (m)minus01 0 01

r (m)GRI-211

x (m

) 1050

1150

1250

1350

1450

1550

(d)

Figure 3 2D temperature distributions with varying chemical mechanisms and varying dilution rates (a)Ω = 00 (b)Ω = 03 (c) Ω = 05(d)Ω = 07

NO concentration predicted by DRM-19 was not as high asthat for Ω = 00 This implies that the roles of the reactionsrelatedwithNO formation during the simulations can changeaccording to the dilution rate that is they are affected by thecombustion product gas Even though the 2D plots clearlyshow the distributions of NO concentration it is difficult toquantitatively compare the amount of NO emission predictedby each chemicalmechanism Amore detailed comparison ofthe NO emission predicted by each chemical mechanism isdiscussed later using the NO concentration profile and EINOvalues

Figure 7 shows a comparison of the CO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Since the flames predicted by DRM-19 and GRI-211 wereextinguished at Ω = 07 only the results for Ω = 00ndash05are plotted hereafter The CO concentration decreases with

increasing dilution rate at the same axial location Somedifferences in the magnitude of the CO concentrationswere identified especially upstream at the far downstreamlocation the CO concentration profiles predicted by eachchemical mechanism were similar except for that predictedbyWD4 At 119909 = 02m the peak CO concentration predictedby WD4 was located at the center-line while those predictedby the other chemical mechanisms were located near 119903 =

0025m for all dilution rates Additionally the magnitude ofthe CO concentration predicted by WD4 was much lowerthan those predicted by the other chemical mechanismsThe CO concentration profiles except for that predicted byWD4 became similar with increasing dilution rate whenthe flame was stably attached to the fuel jet exit (Ω lt

05) In a previous study on CH4H2MILD combustion

in a JHC burner the modified 119896-120576 model EDC and GRI-211 full chemical mechanisms which are the same used in

8 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

X = 08m

X = 06m

X = 04m

X = 02m

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Radial distance (m)0 002 004 006 008

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(d)

Figure 4 1D cross-sectional temperature and heat of reaction distributions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05 (d)Ω = 07

this study predicted the CO concentration reasonably welleven though the simulated CO concentration was slightlyhigher than the experimental result [11] Considering theCO prediction performance of GRI-211 the CO predictionperformance of DRM-19 was better than those of the otherchemical mechanisms for stable combustion conditionsFrom Figure 5 it is evident that the predicted maximum COconcentration decreased in the order GRI-211 gt DRM-19gt SKELETAL gt 3-STEP gt WD4 under stable combustionconditions Comparing these results with the experimentalones showed that WD4 showed good simulation of the flametemperature and species concentrations for CH

4H2MILD

combustion [8] However the prediction performance ofthe global chemical mechanisms especially WD4 for COconcentration was not as good as those of the chemicalmechanisms that include the elementary CO reactions

Figure 8 shows a comparison of the NO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Please note that the maximum value of the NOmole fractionscale differs for the given dilution rates The predicted NOconcentrations decreased with increasing dilution rate for allchemical mechanisms except GRI-211 Contrary to the COdistribution theNO concentration predicted byGRI-211 waslower than those predicted by other chemical mechanisms

for the undiluted condition of Ω = 00 For Ω = 00 theNO concentration predicted by the chemical mechanismsdecreased in the order 3-STEPgtWD4gt SKELETALgtDRM-19gtGRI-211 OnlyGRI-211 calculated theNO concentrationusing the full NO elementary reactions In a previous studyon CH

4H2MILD combustion in a JHC burner the simu-

lation using GRI-211 with full chemistry predicted the NOconcentration reasonably well even though the simulatedNOconcentration was somewhat lower than the experimentalresult [11] Considering the prediction performance of GRI-211 for NO it seems that the DRM-19 and SKELETAL canalso reasonably predict the NO concentration In particularit has been reported that DRM-19 showed a good resultfor NO emission in the exhaust gases [9] At this stagethere was no difference between the prediction performancesof DRM-19 and GRI-211 for NO concentration Additionalvalidation involving comparisons with the experimental NOconcentrations is required for the NO predictions by DRM-19 and GRI-211 As mentioned earlier the flame structureincluding the NO concentration for Ω ge 05 was affected bythe flame stabilization characteristics Although not shownhere the prediction performance of radicals such as HO and OH by DRM-19 was very similar to that of GRI-211 while SKELETAL relatively overpredicted the radicalconcentrations Consequently it is evident that DRM-19 was

Advances in Mechanical Engineering 9

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XCO

XCO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

82E minus 02

74E minus 02

66E minus 02

58E minus 02

50E minus 02

42E minus 02

34E minus 02

26E minus 02

18E minus 02

10E minus 02

20E minus 03

32E minus 02

29E minus 02

26E minus 02

23E minus 02

20E minus 02

17E minus 02

14E minus 02

11E minus 02

80E minus 03

50E minus 03

20E minus 03

Figure 5 2D distributions of the CO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

as proficient as GRI-211 at predicting the flame temperatureand species concentrations including CO and NO concen-trations

Figure 9 shows the net production rate of CO profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 Please note thatthe minimum and maximum scales of the CO productionrate in the vertical axes were adjusted differently accordingto the dilution rate Similarly to the CO concentrationshown in Figure 7 the COproduction and consumption rates

simulated usingWD4were smaller than those obtained usingthe other chemical mechanisms WD4 could not predictthe CO consumption in the downstream region as well asthe other chemical mechanisms DRM-19 showed a similarprediction performance as GRI-211 for the CO productionand consumption rates except for in the downstream regionfor Ω = 00 For Ω = 05 the CO production rate simulatedwith DRM-19 was different than those obtained using theother chemical mechanisms because the flame predicted byDRM-19 was lifted off It should be noted that at the outside

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

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Journal ofEngineeringVolume 2014

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Shock and Vibration

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Mechanical Engineering

Advances in

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Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

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DistributedSensor Networks

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The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

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thinspJournalthinspofthinsp

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Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

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Volume 2014

RoboticsJournal of

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Navigation and Observation

International Journal of

Page 9: Prediction Performance of Chemical Mechanisms for

8 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

0

500

1000

1500

2000

2500

X = 08m

X = 06m

X = 04m

X = 02m

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

Tem

pera

ture

(K)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Radial distance (m)0 002 004 006 008

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

00

05

10

15

20

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

Hea

t-rel

ease

rate

(W)

SKELETAL

DRM-19GRI-211WD4

3-STEP

(d)

Figure 4 1D cross-sectional temperature and heat of reaction distributions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05 (d)Ω = 07

this study predicted the CO concentration reasonably welleven though the simulated CO concentration was slightlyhigher than the experimental result [11] Considering theCO prediction performance of GRI-211 the CO predictionperformance of DRM-19 was better than those of the otherchemical mechanisms for stable combustion conditionsFrom Figure 5 it is evident that the predicted maximum COconcentration decreased in the order GRI-211 gt DRM-19gt SKELETAL gt 3-STEP gt WD4 under stable combustionconditions Comparing these results with the experimentalones showed that WD4 showed good simulation of the flametemperature and species concentrations for CH

4H2MILD

combustion [8] However the prediction performance ofthe global chemical mechanisms especially WD4 for COconcentration was not as good as those of the chemicalmechanisms that include the elementary CO reactions

Figure 8 shows a comparison of the NO concentrationprofiles predicted by each chemical mechanism at selectedaxial locations for Ω = 00 Ω = 03 and Ω = 05Please note that the maximum value of the NOmole fractionscale differs for the given dilution rates The predicted NOconcentrations decreased with increasing dilution rate for allchemical mechanisms except GRI-211 Contrary to the COdistribution theNO concentration predicted byGRI-211 waslower than those predicted by other chemical mechanisms

for the undiluted condition of Ω = 00 For Ω = 00 theNO concentration predicted by the chemical mechanismsdecreased in the order 3-STEPgtWD4gt SKELETALgtDRM-19gtGRI-211 OnlyGRI-211 calculated theNO concentrationusing the full NO elementary reactions In a previous studyon CH

4H2MILD combustion in a JHC burner the simu-

lation using GRI-211 with full chemistry predicted the NOconcentration reasonably well even though the simulatedNOconcentration was somewhat lower than the experimentalresult [11] Considering the prediction performance of GRI-211 for NO it seems that the DRM-19 and SKELETAL canalso reasonably predict the NO concentration In particularit has been reported that DRM-19 showed a good resultfor NO emission in the exhaust gases [9] At this stagethere was no difference between the prediction performancesof DRM-19 and GRI-211 for NO concentration Additionalvalidation involving comparisons with the experimental NOconcentrations is required for the NO predictions by DRM-19 and GRI-211 As mentioned earlier the flame structureincluding the NO concentration for Ω ge 05 was affected bythe flame stabilization characteristics Although not shownhere the prediction performance of radicals such as HO and OH by DRM-19 was very similar to that of GRI-211 while SKELETAL relatively overpredicted the radicalconcentrations Consequently it is evident that DRM-19 was

Advances in Mechanical Engineering 9

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XCO

XCO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

82E minus 02

74E minus 02

66E minus 02

58E minus 02

50E minus 02

42E minus 02

34E minus 02

26E minus 02

18E minus 02

10E minus 02

20E minus 03

32E minus 02

29E minus 02

26E minus 02

23E minus 02

20E minus 02

17E minus 02

14E minus 02

11E minus 02

80E minus 03

50E minus 03

20E minus 03

Figure 5 2D distributions of the CO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

as proficient as GRI-211 at predicting the flame temperatureand species concentrations including CO and NO concen-trations

Figure 9 shows the net production rate of CO profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 Please note thatthe minimum and maximum scales of the CO productionrate in the vertical axes were adjusted differently accordingto the dilution rate Similarly to the CO concentrationshown in Figure 7 the COproduction and consumption rates

simulated usingWD4were smaller than those obtained usingthe other chemical mechanisms WD4 could not predictthe CO consumption in the downstream region as well asthe other chemical mechanisms DRM-19 showed a similarprediction performance as GRI-211 for the CO productionand consumption rates except for in the downstream regionfor Ω = 00 For Ω = 05 the CO production rate simulatedwith DRM-19 was different than those obtained using theother chemical mechanisms because the flame predicted byDRM-19 was lifted off It should be noted that at the outside

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporation httpwwwhindawicom

Journal ofEngineeringVolume 2014

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Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Electrical and Computer Engineering

Journal of

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DistributedSensor Networks

International Journal of

The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

thinspJournalthinspofthinsp

Sensors

Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

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Advances inOptoElectronics

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Volume 2014

RoboticsJournal of

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Chemical EngineeringInternational Journal of

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Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Navigation and Observation

International Journal of

Page 10: Prediction Performance of Chemical Mechanisms for

Advances in Mechanical Engineering 9

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XCO

XCO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

82E minus 02

74E minus 02

66E minus 02

58E minus 02

50E minus 02

42E minus 02

34E minus 02

26E minus 02

18E minus 02

10E minus 02

20E minus 03

32E minus 02

29E minus 02

26E minus 02

23E minus 02

20E minus 02

17E minus 02

14E minus 02

11E minus 02

80E minus 03

50E minus 03

20E minus 03

Figure 5 2D distributions of the CO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

as proficient as GRI-211 at predicting the flame temperatureand species concentrations including CO and NO concen-trations

Figure 9 shows the net production rate of CO profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 Please note thatthe minimum and maximum scales of the CO productionrate in the vertical axes were adjusted differently accordingto the dilution rate Similarly to the CO concentrationshown in Figure 7 the COproduction and consumption rates

simulated usingWD4were smaller than those obtained usingthe other chemical mechanisms WD4 could not predictthe CO consumption in the downstream region as well asthe other chemical mechanisms DRM-19 showed a similarprediction performance as GRI-211 for the CO productionand consumption rates except for in the downstream regionfor Ω = 00 For Ω = 05 the CO production rate simulatedwith DRM-19 was different than those obtained using theother chemical mechanisms because the flame predicted byDRM-19 was lifted off It should be noted that at the outside

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporation httpwwwhindawicom

Journal ofEngineeringVolume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Electrical and Computer Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

DistributedSensor Networks

International Journal of

The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

thinspJournalthinspofthinsp

Sensors

Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Active and Passive Electronic Components

Advances inOptoElectronics

Hindawi Publishing Corporation httpwwwhindawicom

Volume 2014

RoboticsJournal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Chemical EngineeringInternational Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Control Scienceand Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

Antennas andPropagation

Hindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Navigation and Observation

International Journal of

Page 11: Prediction Performance of Chemical Mechanisms for

10 Advances in Mechanical Engineering

15

10

05

00

r (m)

x (m

)x

(m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

XNO

XNO15

10

05

00

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

r (m)

minus01 0 01

GRI-211

SKELETAL DRM-19WD43-STEP

SKELETAL DRM-19WD43-STEP

Ω = 00

Ω = 05

62E minus 03

56E minus 03

50E minus 03

44E minus 03

38E minus 03

32E minus 03

26E minus 03

20E minus 03

14E minus 03

80E minus 04

20E minus 04

70E minus 06

62E minus 06

56E minus 06

50E minus 06

44E minus 06

38E minus 06

32E minus 06

26E minus 06

20E minus 06

14E minus 06

80E minus 07

20E minus 07

Figure 6 2D distributions of the NO mole fractions at Ω = 00 and Ω = 05 predicted by the five different chemical mechanisms that is3-STEP WD4 SKELETAL DRM-19 and GRI-211

of the flame surface the CO consumption rate was largerthan the CO production rate inside the surface The COconsumption rate was closely related with the destruction ofCO supplied by the hot air stream and it reduced the COemission in the exhaust gas The CO emission characteristicsare discussed in detail in Figure 11

Figure 10 shows the net NO production rate profilespredicted by each chemical mechanism at selected axiallocations for Ω = 00 Ω = 03 and Ω = 05 At a fixeddilution rate the magnitudes of the net NO production ratesdecreased from upstream to downstream except for underliftoff flame conditions In contrast to the net CO production

rate shown in Figure 9 the netNOproduction rates predictedby each chemical mechanism showed very large differencesin profile shapes and magnitudes Although not shown heresignificant differences in the net NO production rate profilesobtained from each chemical mechanismwere also identifiedat other axial locations In particular the GRI-211 showed alarge difference in the net NO production rate profile Thenet NO production rate predicted by DRM-19 was also sig-nificantly different than that predicted by GRI-211 especiallyfor the negative NO production rate The NO concentrationpredicted by GRI-211 was lower near the center-line (ieinside the peak-temperature location) than those predicted

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporation httpwwwhindawicom

Journal ofEngineeringVolume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Electrical and Computer Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

DistributedSensor Networks

International Journal of

The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

thinspJournalthinspofthinsp

Sensors

Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Active and Passive Electronic Components

Advances inOptoElectronics

Hindawi Publishing Corporation httpwwwhindawicom

Volume 2014

RoboticsJournal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Chemical EngineeringInternational Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Control Scienceand Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

Antennas andPropagation

Hindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Navigation and Observation

International Journal of

Page 12: Prediction Performance of Chemical Mechanisms for

Advances in Mechanical Engineering 11

Radial distance (m)0 002 004 006 008

X = 08m

X = 06m

X = 04m

X = 02m

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

times10minus2

10

8

6

4

2

0

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

Mol

e fra

ctio

n of

CO

SKELETAL

DRM-19GRI-211WD4

3-STEP

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 7 1D cross-sectional distributions of the CO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

by the other chemical mechanisms due to the large negativeNO production rate obtained using GRI-211 The negativeNO production rate affected the NO concentration insidethe peak-temperature location As mentioned earlier thefull chemistry of GRI-211 predicted a slightly lower NOconcentration inside the region of the peak temperaturethan was experimentally found It is known from previousstudies that the global NO emission in the exhaust gas wasreasonably predicted even by DRM-19 This implies thatthe NO chemistry requires further validation Thus morestudies are required to examine the chemical mechanismsthat are most suitable for simulating CH

4MILD combustion

especially with respect to NO concentration measurementsof the global NO emission in the exhaust gas as well asthe local NO distribution are first required for more precisevalidation of the NO chemistry

Figure 11 shows the emission indices for NO and COwithvarying dilution rates As the dilution rate increased both theEINOs decreased significantly For a small range of dilution

rates themagnitude of EINOpredicted byGRI-211 was lowerthan those predicted by the other chemical mechanisms Allthe EINOs decreased rapidly with increasing dilution rateexcept for those predicted by GRI-211 within a small rangeof dilution rates As the dilution rate increased the EINOpredicted by GRI-211 decreased gradually for 00 lt Ω le

03 but then decreased rapidly similar to those predicted bythe other chemical mechanisms outside of this range TheEINO predicted by DRM-19 was larger than that predictedby GRI-211 for Ω lt 02 and became comparable to thatpredicted by GRI-211 with increasing dilution rate ForΩ gt 04 the flames simulated using DRM-19 and GRI-211were lifted off or blown out and were not captured withinthe simulation domain Thus the discussion of EINO wasmeaningless under those conditions Considering that DRM-19 provided reasonable predictions of the NO emission in theexhaust gas in a previous study [9] both DRM-19 and GRI-211 are suitable for simulating the NO generated from CH

4

MILD combustion The EICOs obtained from each chemical

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporation httpwwwhindawicom

Journal ofEngineeringVolume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Electrical and Computer Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

DistributedSensor Networks

International Journal of

The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

thinspJournalthinspofthinsp

Sensors

Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Active and Passive Electronic Components

Advances inOptoElectronics

Hindawi Publishing Corporation httpwwwhindawicom

Volume 2014

RoboticsJournal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Chemical EngineeringInternational Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Control Scienceand Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

Antennas andPropagation

Hindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Navigation and Observation

International Journal of

Page 13: Prediction Performance of Chemical Mechanisms for

12 Advances in Mechanical Engineering

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

12

8

4

0

times10minus3

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

Mol

e fra

ctio

n of

NO

X = 08m

X = 06m

X = 04m

X = 02m

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

60 times 10minus4

(b)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

30 times10minus5

(c)

Figure 8 1D cross-sectional distributions of the NO mole fractions at different axial locations Comparison between the five chemicalmechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

mechanism decreased with increasing dilution rate For Ω le

05 the EICO values were very similar except for thosepredicted by 3-STEP which even predicted a slightly differentlocal distribution of CO concentration as shown in Figure 7The reason that the EICO obtained by WD4 at Ω = 07 wasmuch lower than those obtained using the other chemicalmechanisms was attributed to the flame liftoff characteristicsIt should be noted that the EICO was negative even at a smalldilution rate this means that some part of the CO supplied tothe air stream as a combustion product is consumed duringMILD combustion Moreover this negative EICO impliesthat MILD combustion might be very effective for reducingCO emission Thus additional studies including numericalsimulations and experiments are required to further validatethe CO consumption mechanism in MILD combustion

4 Conclusions

The prediction performances of five different chemicalmechanisms for CH

4turbulent MILD jet combustion were

investigated Two global chemical mechanisms and threedetailed chemical mechanisms that include the elementaryreactions were tested (1) 3-STEP (2)WD4 (3) SKELETAL(4)DRM-19 and (5)GRI-211 full mechanismsThe effects ofthe dilution rate on the prediction performance with respectto flame temperature heat-release rate and CO andNOwerediscussed Several concluding remarks are evident

(1) The temperature and heat-release rate predicted byeach chemical mechanism were similar when theflames were stably attached to the fuel jet exit (iewhen Ω le 03) As the dilution rate increased(Ω ge 05) the distributions of temperatures andheat-release rates became dependent on the flameliftoff characteristics the CO and NO emissions werealso affected by the liftoff characteristics Thus itwas found that a reasonable prediction of the flamestabilization location was important for numericalsimulation of MILD combustion at a high dilutionrate

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporation httpwwwhindawicom

Journal ofEngineeringVolume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Electrical and Computer Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

DistributedSensor Networks

International Journal of

The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

thinspJournalthinspofthinsp

Sensors

Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Active and Passive Electronic Components

Advances inOptoElectronics

Hindawi Publishing Corporation httpwwwhindawicom

Volume 2014

RoboticsJournal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Chemical EngineeringInternational Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Control Scienceand Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

Antennas andPropagation

Hindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Navigation and Observation

International Journal of

Page 14: Prediction Performance of Chemical Mechanisms for

Advances in Mechanical Engineering 13

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

008

004

000

minus004

minus008

020

010

000

minus010

minus020

030

020

010

000

minus010

minus020

minus030

160

120

080

040

000

minus040

minus080

X = 08m

X = 06m

X = 04m

X = 02m

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

of C

ON

et re

actio

n ra

te o

f CO

Net

reac

tion

rate

(kg

m3middots)

(kg

m3middots)

(kg

m3middots)

(a)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

(c)

Figure 9 1D cross-sectional distributions of the CO net reaction rates at different axial locations Comparison between the five chemicalmechanisms under varying dilution rates (a) Ω = 00 (b)Ω = 03 (c)Ω = 05

(2) The CO concentrations predicted by each chemi-cal mechanism were more disparate upstream thandownstream especially for the undiluted condition ofΩ = 00 As the dilution rate increased each chemicalmechanism had a similar prediction performancewith respect to the CO concentrations except forWD4WD4 predicted a lower CO concentration thanthose predicted by the other chemical mechanismsand could not predict the peak CO concentrationlocation reasonably upstream However DRM-19 fol-lowed theCO concentration trends predicted byGRI-211 relatively well for all conditions where the flamewas not lifted off

(3) The NO concentration predicted by GRI-211 waslower than those predicted by the other chemicalmechanisms DRM-19 predicted a similar NO con-centration as GRI-211 although the NO concen-tration predicted by DRM-19 was somewhat higherthan that predicted by GRI-211 under undilutedconditions The net NO production rate of GRI-211 was much different than those predicted by the

other chemical mechanisms especially inside theregion of the peak temperature and the net NOproduction rate of GRI-211 significantly affected theNO concentration distribution in this region

(4) The EINOs predicted by each chemical mechanismsignificantly decreased with increasing dilution rateThe EINO predicted by GRI-211 was smaller thanthose predicted by the other chemical mechanisms atlow dilution rates As the dilution rate increased theEINO predicted by GRI-211 decreased rapidly whenΩ gt 03 The EINO predicted by DRM-19 was largerthan that predicted by GRI-211 for Ω lt 02 andbecame comparable to that predicted byGRI-211 withincreasing dilution rate Thus DRM-19 and GRI-211are suitable for simulating the NO generated fromCH4MILD combustion

(5) The EICOs predicted by each chemical mechanismdecreased with increasing dilution rate For Ω le 05the EICOs were very similar except for that predictedby 3-STEP although the local CO concentrationprofiles predicted by each chemical mechanism were

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporation httpwwwhindawicom

Journal ofEngineeringVolume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Electrical and Computer Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

DistributedSensor Networks

International Journal of

The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

thinspJournalthinspofthinsp

Sensors

Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Active and Passive Electronic Components

Advances inOptoElectronics

Hindawi Publishing Corporation httpwwwhindawicom

Volume 2014

RoboticsJournal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Chemical EngineeringInternational Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Control Scienceand Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

Antennas andPropagation

Hindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Navigation and Observation

International Journal of

Page 15: Prediction Performance of Chemical Mechanisms for

14 Advances in Mechanical Engineering

Radial distance (m)0 002 004 006 008

X = 06m

X = 02m

SKELETAL

DRM-19GRI-211WD4

3-STEP

of N

ON

et re

actio

n ra

te o

f NO

Net

reac

tion

rate

2Eminus 003

1Eminus 003

0E+ 000

minus1Eminus 003

8Eminus 002

4Eminus 002

0E+ 000

minus4Eminus 002

(kg

m3middots)

(kg

m3middots)

(a)

SKELETAL

DRM-19GRI-211WD4

3-STEP

Radial distance (m)0 002 004 006 008

8Eminus 004

4Eminus 003

(b)

Radial distance (m)0 002 004 006 008

SKELETAL

DRM-19GRI-211WD4

3-STEP

6Eminus 005

6Eminus 005

(c)

Figure 10 1D cross-sectional distributions of the NO net reaction rates at selected axial locations 119909 = 02m and 119909 = 06m Comparison ofthe predictions of the five chemical mechanisms with varying dilution rates (a)Ω = 00 (b)Ω = 03 (c)Ω = 05

Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

0001

001

01

1

10

100

1000

EIN

O (g

kg)

0 01 02 03 04 05 06 07

(a)

0 01 02 03 04 05 06 07Dilution rate (Ω)

SKELETAL

DRM-19GRI-211WD4

3-STEP

EICO

(gk

g)

200

0

minus200

minus400

minus600

minus800

(b)

Figure 11 Emission indices for (a) NO (EINO) and (b) CO (EICO) predicted by the five chemical mechanisms with varying dilution rates

slightly different The EICO was negative even at alow dilution rate The negative EINO value indicatesthat some part of the CO supplied to the air stream isconsumed duringMILD combustion and also impliesthat MILD combustion might be very effective forreducing CO emissions

Nomenclature

Φ Global equivalence ratio (mdash)(119860119865) Air-to-fuel ratio (mdash) Mass flow rate (kgs)119884119894 Mass fraction of species 119894 (mdash)

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporation httpwwwhindawicom

Journal ofEngineeringVolume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Electrical and Computer Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

DistributedSensor Networks

International Journal of

The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

thinspJournalthinspofthinsp

Sensors

Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Active and Passive Electronic Components

Advances inOptoElectronics

Hindawi Publishing Corporation httpwwwhindawicom

Volume 2014

RoboticsJournal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Chemical EngineeringInternational Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Control Scienceand Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

Antennas andPropagation

Hindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Navigation and Observation

International Journal of

Page 16: Prediction Performance of Chemical Mechanisms for

Advances in Mechanical Engineering 15

Ω Dilution rate (mdash)1198621120576 Dissipation equation constant of the 119896-120576

model (mdash)[119883] 119883 species concentration (molm3)119896119891119895 119896119903119895 Rate constants of reaction 119895 the forward andreverse (m3molsdots)

119891 Correction factor (mdash)119886 Oxygen reaction order (mdash)EI119894 Emission index for species 119894 (gkg)

Acknowledgments

This research was supported by the Basic Science ResearchProgram through theNational Research Foundation of Korea(NRF) funded by the Ministry of Education Science andTechnology (2013R1A1A4A01008588) and also by a Grant-in-Aid for ScientificResearch (no 21360090) fromMEXT Japan

References

[1] A Cavaliere and M de Joannon ldquoMild combustionrdquo Progressin Energy and Combustion Science vol 30 no 4 pp 329ndash3662004

[2] J A Wunning and J G Wunning ldquoFlameless oxidation toreduce thermal NO formationrdquo Progress in Energy and Combus-tion Science vol 23 pp 81ndash94 1997

[3] M Katsuki and T Hasegawa ldquoThe science and technology ofcombustion in highly preheated airrdquo Symposium (International)on Combustion vol 27 no 2 pp 3135ndash3146 1998

[4] T Niioka ldquoFundamentals and applications of high temperatureair combustionrdquo in Proceedings of the 5th ASMEJSME JointThermal Engineering Conference San Diego Calif USA 1999

[5] A K Guta ldquoFlame characteristic and challenges with high tem-perature air combustionrdquo in Proceedings of 2nd InternationalSeminar onHighTemperatureCombustion in Industrial FurnaceJernkontoret-KTH Stockholm Sweden 2000

[6] B B Dally D F Fletcher and A R Masri ldquoFlow and mixingfields of turbulent bluff-body jets and flamesrdquo CombustionTheory and Modelling vol 2 no 2 pp 193ndash219 1998

[7] F C Christo and B B Dally ldquoModeling turbulent reacting jetsissuing into a hot and diluted coflowrdquo Combustion and Flamevol 142 no 1-2 pp 117ndash129 2005

[8] L Wang Z Liu S Chen and C Zheng ldquoComparison ofdifferent global combustion mechanisms under hot and dilutedoxidation conditionsrdquo Combustion Science and Technology vol184 pp 259ndash276 2012

[9] A Parente C Galletti and L Tognotti ldquoEffect of the combus-tion model and kinetic mechanism on the MILD combustionin an industrial burner fed with hydrogen enriched fuelsrdquoInternational Journal of Hydrogen Energy vol 33 no 24 pp7553ndash7564 2008

[10] B B Dally A N Karpetis and R S Barlow ldquoStructure ofturbulent non-premixed jet flames in a diluted hot coflowrdquoProceedings of the Combustion Institute vol 29 pp 1147ndash11542002

[11] A Mardani and S Tabejamaat ldquoNO119883formation in H

2-CH2

blended flame under MILD combustionsrdquo Combustion andScience Technology vol 184 pp 995ndash1010 2012

[12] A Khoshhal M Rahimi and A A Alsairafi ldquoDiluted aircombustion andNOx emission in a HiTAC furnacerdquoNumericalHeat Transfer A vol 59 no 8 pp 633ndash651 2011

[13] S H Kim K Y Huh and B B Dally ldquoConditional momentclosure modeling of turbulent nonpremixed combustion indiluted hot coflowrdquo Proceedings of the Combustion Institute vol30 pp 751ndash757 2005

[14] M de Joannon A Saponaro and A Cavaliere ldquoZero-dimensional analysis of diluted oxidation of methane in richconditionsrdquo Proceedings of the Combustion Institute vol 28 no2 pp 1639ndash1645 2000

[15] P R Medwell P A M Kalt and B B Dally ldquoSimultaneousimaging of OH formaldehyde and temperature of turbulentnonpremixed jet flames in a heated and diluted coflowrdquo Com-bustion and Flame vol 148 no 1-2 pp 48ndash61 2007

[16] P R Medwell P A M Kalt and B B Dally ldquoImaging of dilutedturbulent ethylene flames stabilized on a Jet in Hot Coflow(JHC) burnerrdquoCombustion and Flame vol 152 no 1-2 pp 100ndash113 2008

[17] Fluent 130 Userrsquos Guide[18] G G Szego B B Dally and G J Nathan ldquoOperational char-

acteristics of a parallel jet MILD combustion burner systemrdquoCombustion and Flame vol 156 no 2 pp 429ndash438 2009

[19] H Tsuji A K Gupta T Hasegawa M Katsuki K Kishimotoand M Morita High Temperature Air Combustion CRC PressNew York NY USA 2003

[20] C B Oh E J Lee and G J Jung ldquoUnsteady auto-ignition ofhydrogen in a perfectly stirred reactor with oscillating residencetimesrdquo Chemical Engineering Science vol 66 no 20 pp 4605ndash4614 2011

[21] B F Magnussen ldquoThe eddy dissipation concept for turbulentcombustion modeling Its physical and practical implicationsrdquoin Proceedings of the 1st Oriented Technical Meeting Interna-tional Flame Research Foundation IJmuiden The NetherlandsOctober 1989

[22] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 1 Influence of turbulencemodeling and boundary conditionsrdquo Combustion Science andTechnology vol 119 no 1ndash6 pp 171ndash190 1996

[23] I R Gran and B F Magnussen ldquoA numerical study of a bluff-body stabilized diffusion flame Part 2 Influence of combustionmodeling and finite-rate chemistryrdquo Combustion Science andTechnology vol 119 no 1-6 pp 191ndash217 1996

[24] C K Westbrook and F L Dryer ldquoSimplified reaction mecha-nisms for the oxidation of hydrocarbonrdquo Combustion Scienceand Technology vol 27 no 1-2 pp 31ndash43 1981

[25] N M Marinov C K Westbrook and W J Pitz ldquoDetailedand global chemical kinetics model for hydrogenrdquo in TransportPhenomena in Combustion S H Chan Ed pp 118ndash129 Tayloramp Francis Washington DC USA 1996

[26] B Yang and S B Pope ldquoAn investigation of the accuracy ofmanifold methods and splitting schemes in the computationalimplementation of combustion chemistryrdquo Combustion andFlame vol 112 no 1-2 pp 16ndash32 1998

[27] A Kazakov and M Frenklach 1994 httpwwwmeberkeleyedudrm

[28] C T Bowman R K Hanson D F Davidson et al 1995 httpdieselmeberkeleyedusimgri mechnew21

[29] D L Baulch D D Drysdall D G Horne and A C LloydEvaluated Kinetic Data For High Temperature Reactions Butter-worth 1973

[30] J Warnatz NO119883

formation in High Temperature ProcessesUniversity of Stuttgart Stuttgart Germany 2001

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporation httpwwwhindawicom

Journal ofEngineeringVolume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Electrical and Computer Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

DistributedSensor Networks

International Journal of

The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

thinspJournalthinspofthinsp

Sensors

Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Active and Passive Electronic Components

Advances inOptoElectronics

Hindawi Publishing Corporation httpwwwhindawicom

Volume 2014

RoboticsJournal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Chemical EngineeringInternational Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Control Scienceand Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

Antennas andPropagation

Hindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Navigation and Observation

International Journal of

Page 17: Prediction Performance of Chemical Mechanisms for

16 Advances in Mechanical Engineering

[31] C P Fenimore ldquoFormation of nitric oxide in premixed hydro-carbon flamesrdquo Symposium (International) on Combustion vol13 no 1 pp 373ndash380 1971

[32] G G de Soete ldquoOverall reaction rates of no and N2formation

from fuel nitrogenrdquo Symposium (International) on Combustionvol 15 no 1 pp 1093ndash1102 1975

[33] P C Malte and D T Pratt ldquoMeasurement of atomic oxygenand nitrogen oxides in jet-stirred combustionrdquo Symposium(International) on Combustion vol 15 no 1 pp 1061ndash1070 1975

[34] T Takeno andMNishioka ldquoSpecies conservation and emissionindices for flames described by similarity solutionsrdquo Combus-tion and Flame vol 92 no 4 pp 465ndash468 1993

[35] A Rebola P J Coelho and M Costa ldquoAssessment of theperformance of several turbulence and combustion models inthe numerical simulation of a flameless combustorrdquoCombustionScience and Technology vol 185 pp 600ndash626 2013

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporation httpwwwhindawicom

Journal ofEngineeringVolume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Electrical and Computer Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

DistributedSensor Networks

International Journal of

The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

thinspJournalthinspofthinsp

Sensors

Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Active and Passive Electronic Components

Advances inOptoElectronics

Hindawi Publishing Corporation httpwwwhindawicom

Volume 2014

RoboticsJournal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Chemical EngineeringInternational Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Control Scienceand Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

Antennas andPropagation

Hindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Navigation and Observation

International Journal of

Page 18: Prediction Performance of Chemical Mechanisms for

Submit your manuscripts athttpwwwhindawicom

VLSI Design

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

RotatingMachinery

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporation httpwwwhindawicom

Journal ofEngineeringVolume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Shock and Vibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Mechanical Engineering

Advances in

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Civil EngineeringAdvances in

Advances inAcoustics ampVibration

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Electrical and Computer Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

DistributedSensor Networks

International Journal of

The Scientific World JournalHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

thinspJournalthinspofthinsp

Sensors

Modelling amp Simulation in EngineeringHindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Active and Passive Electronic Components

Advances inOptoElectronics

Hindawi Publishing Corporation httpwwwhindawicom

Volume 2014

RoboticsJournal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Chemical EngineeringInternational Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Control Scienceand Engineering

Journal of

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

International Journal of

Antennas andPropagation

Hindawi Publishing Corporation httpwwwhindawicom Volume 2014

Hindawi Publishing Corporationhttpwwwhindawicom Volume 2014

Navigation and Observation

International Journal of