ACRONYMS

AC/Cl ACERC ANL

amu,AMU AR&TD ASA ASTM ATP BCD BD BCHB BET BYU BZL 13C

CAMD CCSEM CI CIT CP CPD

CPI CSA CW 2-D 3-D DAE daf

aromatic clusters per carbon Advanced Combustion Engineering Research Center Argonne National Laboratories, often referring to the ANL

sample coals atomic mass units Advanced Research and Technology Development active surface area American Standard Testing Method Attached tar precursors (Fig. 87) base-catalyzed depolymerization block decay or single pulse Utah Blind Canyon hvb bituminous coal (Fig. 79) Brunauer-Emmett-Teller Brigham Young University Beulah-Zap lignite (Fig. 79) carbon-13 nucleus computer-aided molecular design computer-controlled scanning electron microscope chemical ionization combustion inorganic transformation cross-polarization Chemical Percolation Devolatilization model (Grant

et al. 1989) carbon preference index chemical shielding anisotropy Constant wattage, meaning a nonpulsed laser two-dimensional three-dimensional distributed activation energy (pyrolysis model) dry, ash-free

410

DD DECS DISARAY DISCHAIN dmmf DOE DP DRB DTG DTP DVC

EDS ElMS EI EM ESCA FG FG-DVC

FGP

FI FIMS FLASHCHAIN FLASHTWO

FNAA FTIR GC lH

HlC HPLC HT HTA HVA,hvAb HVB,hvBb HVC,hvCb IBCP I,ILHB IR ISO LGC ligA LSHB

ACRONYMS

dipolar dephasing Department of Energy Coal Sample distributed energy array model (Kerstein and Niksa, 1987) distributed energy chain model (Kerstein and Niksa, 1987) dry, mineral-matter, moisture free Department of Energy Dubinin - Polyani demonstrated reserve base differential thermogravimetry detached tar precursors (Fig. 87) depolymerization, vaporization, and cross-linking (pyrolysis model, Solomon et at. 1988) energy dispersive spectra electron ionization mass spectroscopy electron ionization electron microscopy electron spectroscopy for chemical analysis functional group (pyrolysis model, Solomon et at. 1988) functional group-depolymerization, vaporization, and cross­linking (Solomon et al., 1988a) Fletcher-Grant-Pugmire (vapor pressure correlation, Fletcher

et al. 1992b) field ionization field ionization mass spectroscopy linear chain pyrolysis model (Niksa and Kerstein, 1991) tar vaporization with flash distillation analogy (Niksa,

1988a,b) fast neutron activation analysis Fourier transform infrared spectroscopy gas chromatography hydrogen, atomic mass 1 hydrogen-to-carbon ratio (usually by mass % on a daf basis) high-pressure liquid chromatography hydrotreatment high-temperature ash high-volatile A bituminous (coal rank) high-volatile B bituminous (coal rank) high-volatile C bituminous (coal rank) Illinois Basin Coal Sample Program Illinois #6 coal from the ANL samples infrared spectroscopy International Organization for Standardization liquid gas chromatography lignite A (coal rank) Lewis-Stockton high-volatile bituminous coal from ANL

samples (Fig. 79)

ACRONYMS

lvb LVEI MAS MIPR MS mvb MW m/z N-alkanes NMR N-PAH PAC PAH PCHB PCSP PETC PETCIDU-AR&TD

PFI PSOC

PTHB PV py-EIMS

py-FIMS

py-GCIMS py-LVMS py-MS py-TLGCIMS

py-TQMS RSA RSI Rock-Eval

RPD SA SEC SEM SEMPC SFC subC Tmax TEM

low-volatile bituminous (coal rank) low-voltage electron ionization magic angle spinning multiple independent parallel reaction (pyrolysis model) mass spectroscopy medium-volatile bituminous (coal rank) molecular weight atomic mass (same as amu) normal or straight-chain hydrocarbons nuclear magnetic resonance neutral-polycyclic aromatic hydrocarbon polycyclic aromatic compounds polycyclic aromatic hydrocarbons Pocahontas high-volatile bituminous (coal rank) Premium Coal Sample Program Pittsburgh Energy Technology Center

411

Pittsburgh Energy Technology Center's Direct Utilization-Advanced Research and Technology Development

pristane formation index Penn State Office of Coal Research; designation for coals from the sample bank at Pennsylvania State University Pittsburgh high-volatile bituminous (coal rank) (Fig. 79) pore volume pyrolysis combined with ElMS (electron ionization mass

spectroscopy) pyrolysis combined with FIMS (field ionozation mass spec-

troscopy) pyrolysis-gas chromatography/mass spectroscopy pyrolysis low-voltage mass spectometry pyrolysis combined with mass spectroscopy pyrolysis transfer line gas chromatography and mass spec­troscopy pyrolysis triple-quadrapole mass spectroscopy reactive surface area reactive surface intermediate common analytical technique in geology, similar to TGA

(Burnham et at., 1989b) radio-frequency plasma detector surface area size exclusion (liquid) chromatography scanning electron microscope scanning electron microscopy point count supercritical fluid chromatography subbituminous C (coal rank) temperature of maximum evolution transmission electron microscopy

412

TG, TGA TG-EIMS

TG-FfIR

TG-LVMS

TGIMS

THF TIC TIl TPD TQMS TSA UFMB

UNDEERC

UNIFAC

VARDI

VARDIA

VASS wt. % WYSC XANES XPS XRD XRFA USGS

ACRONYMS

thermogravimetric analysis thermogravimetric analysis combined with ElMS (electron

ionization mass spectroscopy) thermogravimetric analysis combined with FI1R (Fourier

transform infrared spectroscopy) thermogravimetric analysis combined with L VMS (low­

voltagemass spectometry) thermogravimetric analysis combined with mass spectros-

copy tetrahydrofuran total ion current total ion intensity (from mass spectroscopy) temperature-programmed desorption triple-quadrupole mass spectrometry total surface area Upper Freeport medium-volatile bituminous (coal rank)

(Fig. 79) University of North Dakota Energy and Environmental

ResearchCenter technique for vapor-liquid equilibrium of a continuous

molecularweight distribution (Hartounian and Allen, 1989; Vajdi and Allen, 1989) data analysis technique which deconvolutes complex mass spectral data a self-modeling technique to extract information from mass

spectroscopy data (Windig et al., 1987) variable-angle sample spinning weight percent Wyodak subbituminous C (coal rank) x-ray adsorption near-edge structure spectroscopy x-ray photoelectron spectroscopy x-ray diffraction x-ray fluorescence analysis United States Geological Survey

NOMENCLATURE

aU A A A A A A ACICI B BT

BL c c C C Ca Cal Cj

dalton d De E

f f J.

attachments Arrhenius rate coefficient (Le., preexponential factor) (varies) concentration of active sites (varies) area (m2)

aromatic nucleii (Niksa and Kerstein, 1991) empirical coefficient in vapor correlation (Niksa and Kerstein, 1991) Arrhenius rate coefficient (Le., preexponential factor) number of aromatic carbon per cluster bridges (Niksa and Kerstein, 1991) moles CO2 formed per mole of CO formed (T indicates temperature-

dependent variable) average bridges and loops per cluster char bridge population (Grant et aI., 1989) fraction fixed carbon from proximate analysis (ash included) char links (Niksa and Kerstein, 1991) concentration (varies) dispersed calcium percentage weight % carbon in aliphatic groups number of carbon atoms in group i (Niksa and Kerstein, 1991) unit of atomic mass diameter (m) effective diffusivity (m2/s) Arrhenius activation energy (kJ/mol) function fraction of broken bridges f = 1 - p (Grant et al., 1989) fraction of carbon that is aromatic (i.e., carbon aromaticity corrected for

carbonyl content) fraction of Sp2 carbons that are incorporated in an aromatic ring fraction of carbons that are aromatic and bridgehead mole fraction of carbons that are carboxyl or carbonyl fraction of carbons that are aromatic and protonated

413

414

fal

f~ f~ f~ f~ f~

f~ fgas fmelJ1 Fb

Fz g gi G H

H(al) Har Hal HoH /)J{r

Hch hm

hvAb hvBb hvCb j J* k ki

k k.n Ie.

k'f I

"" I ligA lvb Lp £ £* m.

NOMENCLATURE

mole fraction of aliphatic carbon fractions of carbons that are methyl or highly mobile CH and CH2

fraction of carbons that are aromatic and bonded to oxygen fraction of alphatic carbons that are CH and CH2

fraction of carbons that are aromatic and nonprotonated mole fraction of carbons that are aromatic and attached to phenolic or

ether groups mole fraction of carbons that are aromatic with alkyl substitution fraction of coal existing as gas (Fletcher et al., 1992b) fraction of coal existing as metaplast (Fletcher et al., I 992b ) fraction of bridges that are labile (Niksa and Kerstein, 1991) characteristic ignition index gas (Grant et al., 1989) gas formed from reaction i (Grant et al., 1989) gas (Niksa and Kerstein, 1991) instantaneous mole fraction of tar vapor within the coal particle (Niksa

and Kerstein, 1991) weight fraction of donatable hydrogen (Solomon et al., 1988a) weight % of hydrogen attached to aromatic groups weight % of hydrogen in aliphatic groups weight % of hydrogen in hydroxyl groups heat of reaction (J/kg-mole) hydrogen percentage in char mass transfer coefficient (mls) high-volatile A bituminous (coal rank) high-volatile B bituminous (coal rank) high-volatile C bituminous (coal rank) degree of polymerization (Niksa and Kerstein, 1991) largest metaplast fragment (Niksa and Kerstein, 1991) rate constant rate constant for reaction i reaction rate constant (varies) mass transfer coefficient (same as hm) (mls)

reaction rate constant (same as k~ (varies) reaction rate constant per external surface area, concentration units (var-

ies)

intrinsic reaction rate constant per external surface area (varies) reaction rate constant per external surface area, pressure units (varies) length of oligimers (Solomon et al., 1988a) lignite A (coal rank) low-volatile bituminous (coal rank) 10gIO (pressure), used in tar yield correlation (Ko et al., 1987) labile bridge population (Grant et al., 1989) reactive bridge intermediate (Grant et al., 1989) molecular weight of aromatic material in a cluster (Grant et al., 1989)

NOMENCLATURE 415

mcross

m(C02)

m(Cf4)

m m M,MW M Mi Me

N

p p ppm P Pi pat

Pi Pc Po pb

Pj

mass of a labile bridge (Grant et al., 1989) mass of cross-linked (reattached) metaplast (Fletcher et al., 1992b) total mass of finite fragments (Grant et aI., 1989) concentration of metaplast fragments of size j (Niksa and Kerstein, 1991) mass of unattached fragments (Le., metaplast) (Fletcher et al., 1992b) number of initial cross-link sites per monomer (Solomon et aI., 1988a) number of potential CO2 cross-link sites per monomer (Solomon et aI.,

1988a) number of potential Cf4 cross-link sites per monomer (Solomon et al.,

1988a) true or intrinsic order of reaction mass (kg) molecular weight, average molecular weight per cluster (kg/kg-mole) metaplast (Niksa and Kerstein, 1991) molecular weight of fragment i (Fletcher et aI., 1992b) (kglkg-mole) molecular weight between cross-links (Solomon et aI., 1988a) (kg/kg-

mole) average molecular weight between cross-links (kglkg-mole) molecular weight per aromatic cluster, including attachments (Grant et

aI., 1989) (kg/kg-mole) number-averaged molecular weight (of tar) (Yun et al., 1991) (kglkg-

mole) particle molecular weight (kglkg-mole) average bridge mass per attachment on a cluster mass-to-charge ratio apparent order of reaction order of reaction fragment size index, n = 1 is monomer, etc. (Grant et aI., 1989) concentration of intermediate fragments of size j (Niksa and Kerstein,

1991) intermediate (Niksa and Kerstein, 1991) weight % oxygen in ether groups weight % oxygen in hydroxyl groups oxygen percentage in virgin coal fraction of intact bridges in lattice (Grant et al., 1989) intact linkages (Niksa and Kerstein, 1991) parts per million from reference (tetramethyl silane) total pressure (Pa) partial pressure of fragment i (Pa) saturated vapor pressure of metaplast (Pa) vapor pressure of component i (Pa) empirical coefficient in vapor correlation (Niksa and Kerstein, 1991) average fraction of intact bridges fraction of labile bridges (Niksa and Kerstein, 1991) partial pressure of tj (jth polymerized tar fragment) (Niksa and Kerstein,

1991) (Pa)

416

p,P Q

rj

R R r,R subB subC S S SC

v V W

Wi X

X XTAR

X ~

NOMENCLATURE

partial pressure [pa (or atm)] swelling ratio of the volume of swollen coal to original coal volume at

equilibrium with the swelling solvent population of n-cluster fragments expressed on a per cluster basis (Grant

et ai., 1989)

diffusion rate (kg/s) apparent reaction rate (kg/s) particle radius, pore radius (p.m, m) particle reaction rate (kg/s) total particle reaction rate (sum of reaction rates of devolatilization and

all oxidizers) (kg/s) normalized total particle reaction rate, (kg/kg s) apparent reaction rate of char per external surface area (kg/m2/s) intrinsic reaction rate per external surface area (kg/m2/s)

reaction rate of oxidizer 0 per external surface area (kg/m2/s) maximum reaction rate per external surface area (film-diffusion control,

or Zone III) (kg/m2/s) concentration of reactant fragments of size j (Niksa and Kerstein, 1991) gas constant (8314.4) (J/kg-mol/K) reactant (Niksa and Kerstein, 1991) reaction rate (varies) subbituminous B (coal rank) subbituminous C (coal rank) peripheral groups (Niksa and Kerstein, 1991) internal pore surface area (m2/g) average number of side chains on a cluster concentration of tar fragments of size j (Niksa and Kerstein, 1991) time (s) tar (Niksa and Kerstein, 1991) temperature (K) critical temperature of reaction, defined as the particle temperature when

a certain fraction of char has been consumed under a standard tempera­ture and/or heating condition (K)

fraction of volatiles from proximate analysis (ash included) volume (m3)

fraction of moisture from proximate analysis (ash included) fraction of group i in char fraction (Serio et aI., 1987) extent of reaction fraction burned correlating parameter for tar yield (Ko et ai., 1987) char fraction in FG model (Serio et ai., 1987) mass fraction of carbon in the parent coal (daf basis)

mole fraction of mj (Niksa and Kerstein, 1991) mole fraction of fragment i in liquid phase functional group fraction for FG model (Serio et ai., 1987)

NOMENCLATURE 417

Yi Z 1 Adj 2 Adj a a a

f3 f3 f3

'Y 'Y

€

4> p

P 11 X Xb (J

1/1 a a+1

7

7

750

VB

Vc

v, Vs

~p

Subscripts

mole fraction of fragment i in gas phase empirical coefficient in vapor correlation (Niksa and Kerstein, 1991) aromatic hydrogen with one adjacent hydrogen aromatic hydrogen with two adjacent hydrogens burning mode parameter: plpo = (mJ"",t and did., = (mJmoYl-a)13

correlating coefficient for tar yield (Ko et 01., 1987) correlating coefficient for tar/metaplast vapor pressure (Fletcher et 01.,

1992b) correlating coefficient for tar yield (Ko et 01., 1987) fraction of char links, p(O)(1 - Fb(O» (Niksa and Kerstein, 1991) correlating coefficient for tar/metaplast vapor pressure (Fletcher et 01.,

1992b) correlating coefficient for tar/metaplast vapor pressure (Fletcher et 01.,

1 992b) characteristic size (VP/Ap , or dP/3) (m) change in volume during reaction referred to unit volume of oxygen 'Y

= (1/1 - 1)/(1/1 + 1) side chain (Grant et 01., 1989) void fraction or porosity Thiele modulus composite rate constant k,jkc (Grant et 01., 1989) density (kglm3)

effectiveness factor (t~tn ratio of actual burning rate to maximum burning rate (t~t':n) mole fraction of bridgehead carbons site coverage fraction of carbon consumed that forms CO2 at the surface standard deviation coordination number (number of attachments per cluster) used in lattice

model (Grant et 01., 1989) tortuosity the number of broken bridges per cluster (Grant et 01., 1989) time to bum 50% of the char (s) selectivity coefficient of bridge scission versus spontaneous condensation

(Niksa and Kerstein, 1991) stoichiometric coefficient for bridge conversion into noncondensible

gases (Niksa and Kerstein, 1991) stoichiometric reaction rate coefficient (the number of moles of product

formed per mole of oxidizer) ratio of active surface area to external surface area

A aromatic nucleus a apparent

418

ar av b B C c, cross ch cr, crit d e g,G g,G

j m max min L MON N NL P PS o o p p ref R s S t T vc {)

o

aromatic average labile bridge bond-breaking, labile bridges char link cross-links char critical diffusion effective gas, bulk gas stream gas index for species i, intrinsic index for species j (film decomposition) maximum, mass transfer maximum minimum labile bridges monomer nuclei nonlabile bridges peripheral groups pyrydine soluble oxidizer initial condition particle pore reference bimolecular recombination surface peripheral groups true, total total (per monomer) virgin coal side chains initial condition (time = 0)

Superscripts

b H sat v " *

bridges hydrogen saturated condition vapor per surface area pseudo, intermediate state constant (Eq. 5.24)

NOMENCLATURE

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INDEX

Acenaphthalenes, 114, 115 ACERC coals, 94 Acetic acid, 105, 106 Acids, 139 Activation energy of diffusion, 159 Active surface area, 158, 159, 160 Adsorption isotherms, 158 Advanced Combustion Engineering Re-

search Center (ACERC), 77,188 Agglomeration behavior, 57 Algae, 95 Aliphatics, 121 Alkanes, 114, 115, 118 Alkenes, 98, 106 Alkyl fragments, 98 Alkyl substituted compounds, 99,114-117,

133 aromatic compounds, 115 biphenyls, 133 dihydroxybenzenes,114 napthalenes,99, 114, 117, 133 phenanthrenes, 114 tetralins, 114

Aliphatic carbon, 87, 93 alkyl groups, 81 aliphatic bridges, 81 aliphatic loops, 81 aliphatic side chain, 93 aliphatic carbons per cluster, 93 aliphatic hydrocarbons, 98, 124

Aluminosilicates, 170 Aluminosilicate minerals, 169, 170 Analytical pyrolysis, 94, 96

Anisoles,142 ANL Premium coals, 106, 116, 119, 121,

123, 134, 147, 148, 180, 193, 196, 203

Annealing, 353 Anthracenes, 114 Anthracite A 82 Arenes,118 Aromatic clusters, 81, 90, 93

attachments per cluster, 81, 85, 87, 93, 188, 197

average bridge mass, 197 average molecular weight, 81, 104, 188 cluster size, 80, 83, 84, 85, 86, 93, 94

Aromaticity, 77, 79, 80, 82, 90, 93, 98, 137 Argonne National Laboratory, 17

PCSP sample coals, 20 Premium Coal Sample Program (PCSP),

17 See also ANL Premium coals

Argonne Premium coals, 78, 81, 94, 117, 118,153,154,174,176

ASTM rank,S, 7 Average carbon skeletal structure, 188 Average molecular structure, 90, 94 Average pore diameter, 167 Azanaphthalenes, 134 Azaphenanthrenes, 134

Base-catalyzed depolymerization (BCD), 118, 120, 137

Benzenes, 98, 115 Benzo[a]pyrene, 127

461

462

Benzo[b]thiophene, 133 Benzofluorenes, 127, 142 Benzofurans, 106, 114 Benzonaphthothiophenes, 133 Benzoperylenes, 114, 115 Benzopyrenes, 114, 115 Bethe lattices, 276 Beulah Zap lignite, 84,86,91,93,94,99,

103,106,107,110,112-114,116, 125, 127, 134, 135, 137, 139, 142, 145, 148, 152, 153, 155-157, 161, 164, 168, 172, 176, 185, 192, 193, 196,198,202-204

Beulah Zap Char, 90, 91, 93 Biaryllinkages, 83, 85 Biomarkers, 49, 67, 68,113,116,117,135

hopane,50 pristane/phytane, 49

Biphenyls, 106, 114, 115, 142,205 Bipyridines, 134 Bitumen, 232, 235 Bitumen products, 117 Bituminization, 56 Blind Canyon coal, 94, 106, 112-114, 122,

127,133,135,137,139,145,148, 151, 153, 154, 168, 193, 199,203, 206,207

Block decay (BD), 78, 79, 86, 94 Bridge-breaking, 156 Bridgehead or condensed carbons, 80, 83 Bridges and loops, 81, 85, 87,90, 154, 155,

188,202 Bridge fragments, 90 Bridge mass, 81, 85 Brown coal char, 341, 362 Buck Mountain anthracite, 85, 86,117,148,

153, 192 Bulk density measurements, 158 Bulk pyrolysis step, 116

13C_1H dipolar coupling, 79 13c NMR, 78, 86, 93,117,154,188-192,

196,202,203,205,206 Calcite, 169 Canonical correlation analysis, 95 Canonical variate analysis, 99 Capillary column chromatography, 118,

122 Carbazoles, 134

Carbon dioxide adsorption, 159 Carbon preference indices (CPI), 125 Carbonates, 170 Carbonate minerals, 169, 176 Carbons per cluster, 87, 93, 188 Carbon skeletal structure, 79, 80, 93 Carbon structural parameters, 82, 86 Carbonyl fraction, 83 Carboxylic acid groups, 105

INDEX

Carboxyl and carbonyl carbon, 80, 149, 176 Carboxyl functional groups, 156 Catagenesis, 55 Catalytic effects, 185 Cellulose, input into coal, 44, 51-54 Center for Microanalysis and Reaction Chem­

istry,95 CH,80 CH2,80 CH3,80 Char combustion

activitation energies apparent, 334 intrinsic, 339 global,376

active sites, 327-328 adsorption/desorption, 342, 343 boundary layer CO combustion, 328,

343,379 catalytic effects, 328, 353-355 chemical structure effects, 223, 328 comprehensive models: see Char reaction

models CO/C02 surface product ratio, 337, 339,

343-344, 357, 374-375 critical temperature (TeriU, 394, 398-399 diffusion

bulk, 325, 327-328, 331, 362 pore, 325, 327-328,331, 334

effective diffusivity, 353-354, 378-381 fluidized bed, 214, 326 fragmentation, 327 heterogeneous reaction, 329-331, 339 kinetic parameters, 331-348, 360

coal structure effects, 336 intrinsic, 332, 362 observed, 332 oxygen concentration effects, 338 particle size effects, 336--337 temperature effects, 336--337

INDEX

Char combustion (cant.) Langmuir-Hinshelwood approach, 345-

346,371-372 large particles, 341, 357-365

ash layer diffusivity, 358 burning rates, 364 coal type dependence, 361 kinetic parameters, 360 oxygen concentration effects, 361 particle size effects, 361 pressure effects, 364 Reynolds number effects, 361 temperature effects, 361

maximum burning rate (x), 333 maceral groups, 336,349-350 mineral matter, 354-355

catalytic effects, 354-355 hindrance effects, 335-356 particle size effects, 355 thermal effects, 354

multiple particles, 365 order of reaction, 334, 336, 341 pressure effects, 339, 356-360 rate-controlling process, 325, 330--338 reaction chemistry, 339-345

global reactions, 340 oxygen chemisorption, 342-343 rates, 340--341

reaction regimes, 329-331 bulk diffusion control, 330--331 pore diffusion control, 330--331 temperature control, 330--331

reactivity apparent, 334, 336, 376, 396 char preparation variables, 360 coal structure effects, 327, 336, 377,

389 in C02, 335-340, 341, 345, 347, 361 in H2, 340, 346, 347 in H20, 340--341, 347, 362 in 02, 336-338 intrinsic, 325, 328, 335-336, 339,

341,346-347,389-390,395,400 measurement techniques, 389 mineral matter effects, 328 reviews, 339 temperature effects, 335, 395-399

regimes, 329 reviews, 326

Char combustion (cant.) surface areas, 345-348

active, 345-348 N2,351 reactive, 345-346

temperature-prograrnmed desorption (TPD),348

Thiele modulus, 333, 381 time required, 325, 336, 338

Char morphology carbon structure, 328 chemical composition, 328-329 devolatilization, 348-349 minerals, 327 pore size distribution, 349-352 pore structure, 349, 351-353 rank dependence, 350--352 surface area, 345

Char preparation, 390--393 Char reaction models

correlative, 395-405 global, 372-378

CO/C02 ratio, 374-375 surface diffusion, 373 surface kinetics, 372-373

governing processes, 370--371 intrinsic, 379-387

continuum microscopic, 382-387 discrete macroscopic, 387 features, 386 macroscopic diffusion, 379-382

Chars, 152, 154, 155, 159, 192 cluster size, 86 evolution, 86 reactivity, 93

463

See also Char combustion; Char morphol­ogy; Char preparation; Char reac­tion models

Chemical classes, 137 Chemical fractionation, 170 Chemical functional groups, 93 Chemical ionization, 95 Chemical shift, 79, 80 Chemical shielding anisotropy (CSA), 78,

79,94,192 Chemical shielding interactions, 188 Chemical shielding tensor, 79 Chromatographic analysis, 119 Chromatography, 78, 153, 189

464

Chemometric data analysis techniques, 95 Chrysene, 127 Clausius-Clapeyron, 310 Cluster size, 83, 85, 197 CO2 laser pyrolysis MS, 96 CO2 surface areas, 161 Coal

bonds,216-218,260-261 devolatilization: see Oevolatilization, coal fluidity, 222 general description, 1 maceral groups, 336 molecule, 279, 294, 304 reactivity, 213 softening, 211 standard research, 3 standard suites, 335-336 structures, 218

aliphatic ether linkages, 218 oxygen-containing, 218

uses, 1 Coal classification, 5

alternate methods, 9, 38 anthracite, 9 bituminous coal, 9 lignite, 8 subbituminous coal, 8

Coal depolymerization, 118 Coal depositional periods, 39, 41

plant evolution, 40 Coal devolatilization, 96, 168 Coal extracts, 133, 192 Coal geology, 37, 38 Coal macerals, 39,41,54,57,69

fluorogeochemical model, 59 huminite, 41, 42, 44 inertinite, 53, 56 liptinite, 45, 69 maceral effects on coal reactivity, 57,

58 organic sulfur components, 59 precursors, 41, 44, 46 structural differences, 57, 58, 59 vitrinite, 41, 42, 44, 62, 69

Coal maturation, 116 Coal oxidation, 168 Coal properties, 11, 12

mechanical properites, 65 standard research coals, 32,33, 34

INDEX

Coal properties (cont.) techniques of coal examination, 14 worldwide coals, 25

Coal reflectance, 10 Coal structural models, 64, 69 Coal sweJling, 154 Coalification, 5,37,55

biomarker transformation, 50 colloidal process, 53 continuous evolutionary stages, 55 high-volatile to medium-volatile coal tran-

sition,57 inorganic content, 55, 73 models, 56 peat to lignite transition, 53 pressure, 55 reactions and chemistry, 55, 56 subbituminous to bituminous coal transi-

tion,56 wood coalification, 52

Collodial suspensions, 119 Combined thermogravimetry/MS, 96 Computer-controlled scanning electron mi-

croscopy (CCSEM), 169-172, 176, 177, 180, 184, 185, 196,202

Coordinated metal-ions, 176 Coordination number, 81, 188 Correct aromaticity, 80, 87 Correlated characterization of selected coals,

196 Correlated variance, 97 Corrosional effects, 185 Covalent linking groups, 119 CPO devolatilization model: see Oevolatiliza-

tion models CP/MAS NMR, 78-80, 82, 86,94,192 Cross-link density, 154 CroSS-linking, 77, 90,152,154-157,189,

190,205 Cross links, 90, 156, 189 Cross-linking sites, 93 CrystaJline structure, 348 Curie-point py-EIMS, 115 Curie-pointpy-GC/MS, 99, 117, 193 Curie-point pyrolysis MS, 96, 98, 99, 115,

117,193 Curie-point temperature, 96 Cyclopentaphenanthrenes, 114 Cyclophenanthrenes, 106, 114, 115

INDEX

2-D dipolar dephasing, 192 2-D experiments, 94 3-D NMR imaging technique, 94 Dehydrogenation, 90 Demineralized coal, 157 Demonstrated reserve base (DRB), 6 Densification, 353 Density, 157, 161, 168,201 Density measurements, 162 Depolymerization, 120, 148, 189, 216-218 Depositional environment, 95, 98, 117 Desorption, 95 Devolatilization, coal, 87, 157

bond scission, 218-219, 278, 282 coal rank: effects, 210 coal structure effects, 209, 259-260 crosslinking, 220-222, 277, 292, 307 depolymerization reactions, 216 extrac~,213,220,288

experimental results, 214-216 uncertainties, 215

factors affecting, 212, 214 fixed bed, 214 fluid bed, 212, 214 gas species, 212, 241-247, 253 gas yields, 211 heat transport, 226-228 heating rate, effects of, 212,215,287,299 kinetic rates, 239, 249, 252 mass spectroscopy (MS), 228-237 mass transport, 225-226 mechanisms, 210, 263, 265-268, 270,

292, 304-305 metaplast, 220 models: see Devolatilization models nitrogen structures, 219-220 oxygen structures, 218-219, 221 particle size, 210 particle temperature measurement, 215 phases, 212, 229 pressure, effects of, 221, 271,287,315 processes, 214 products,219,220,224,228-252

carbon dioxide, 219 carbon monoxide, 219 nitrogen, 219 measurement techniques, 228-252 sulfur, 219, 220

Devolatilization, coal (cont.) radicals, role of, 260 rate measurements, 252-254 reactions, 216-218, 266-267

crosslinking, 220-224, 264 global, 269-270 primary, 279 secondary, 224,225, 279

qualitative features, 211 reviews, 209-210 Rock Eval, 251 sequences of, 265 softening coals, 213 stages

metaplast, 213, 284 primary, 213 secondary, 213,278

sulfur structures, 219 tar

465

empirical correlations, 268-273 molecular weight, 284, 287,314 pressure dependence on yields, 272 rank: dependence of yields, 270-271 yields, 211, 213, 241-248, 301, 312

TG-FfIR, 237-250 trends, 212 vapor pressure, 221, 283, 296-298, 309-

310,320 volatiles combustion, 224-225

Devolatilization models approaches,254 chemical, 257 empirical, 268

coal structure effects, 268 correlation basis, 268-272 pressure effects, 268

functional group (FG), 247, 263, 278 elementary reactions, 264, 266-267 kinetic parameters, 264, 266-267 principles, 263 state variables, 263-264 thermal reactions, 264, 266-267

global,258 kinetic, 258 network, 257, 261, 273

comparison, 316-321 CPD,303-316 FGIDVC, 250, 277-289 FLASHCHAIN, 289-303

466

Devolatilization models (cont.) phenomenological, 257, 265 reviews, 258

Devolatilized chars, 93 Devolatilized coal products, 95, 117 Dienes, 98 Dietz coal, 117, 148, 153, 154, 165, 168,

185,192,196,203 Dihydroxybenzenes, 98, 99,105,114,115,

117,204,207 Dipolar dephasing (DD), 78, 79, 80, 86, 94

DDIMAS,79 Dipo1e-dipole interactions, 79, 119, 188 Direct probe py-FIMS, 96 Direct probe pyrolysis, 95 Discriminant analysis, 95 Distillation, 95 Distribution of oxygen groups, 83 DOE (Department of Energy) Coal Sample

Bank, 16 DTG system, 111 Dubinin-Polyani, 159 Dynamic angle spinning, 94 Dynamic nuclear polarization, 79

Early cross-linking, 91 Early devo1atilized products, 118 Electron ionization, 95 Electronic environments, 79 Equilibrium flash distillation, 296 Esters, 139 Ethanolamine, 119 Extraction and depolymerization, 119

fa' 80, 82 faB, 80, 82 faC, 80, 83 faR, 80, 82, 86 faN, 80, 82 faP, 80, 83, 86 fas, 80, 83, 86 fa', 82 fa!> 80, 83 fat", 80, 83 faiR, 80, 83 falo, 80, 83 Factor analysis, 95 Factor loading matrix, 97

INDEX

Fatty acids, 118, 137 FGIDVC devolatilization model: see Devola-

tilization models FGP correlation, 310 Field ionization, 95, 96 Fl mass spectra, 97 FLASHCHAIN devolatilization model: see

Devolatilization models Flat-flame burner, 161 Flory-Rehner equation, 154, 190 Fluidity, 211, 225, 285, 349 Fluoranthrenes, 114,115 Fluorenes, 114, 142 Fly ash, 352

formation, 185 Fossil

biomarker, 113 lignins, 106

Fouling, 176 Fractionation, 121 Fragmentation, 96, 352, 388 FTIR,78, 117, 149, 153, 154, 156, 189-191,

193,197,202,203,205,206,228, 237,242,263,281

Functional group distribution, 90 Functional groups, 93, 151 Furnace pyrolysis, 95 Fusinite, 86, 98

Gas chromatography, 118, 139 Gasification, 352-353

rates, 158 Gas release, 90, 93 GC, 122, 127

GClCIMS,99 GClEIMS,99 GC-MS, 122, 127

Graphitization, 353 Gel permeation chromatography (GPe),

121 Gelification, 53 Glass transition temperature, 65 Guaiacyl units, 106 Gulf Province, 98, 99

IHNMR,78 Helium, 163 Helium pycnometry, 158 163

INDEX

High-pressure liquid chromatography (HPLC),122

High-resolution chromatography, 189 High-resolution MS, 193 High-volatile bituminous coals, 85; see also

Coals Hopanes, 204 HPLC,122 HT-BCD depolymerization, 120, 121, 137,

139, 142, 145, 147, 148, 189, 193, 200

Humic acid origins of coal, 45, 50, 52, 56 Hydroaromatic

compounds, 115 ring structures, 90

Hydrogen aromaticity, 93 bonding, 119, 154

Hydropyrolysis, 209 Hydroxybenzenes, 106

Ignition (of coal, char), 365-370 characteristic index, 369 coal structure effects, 367-370

HlC ratio, 367-368 mineral matter, 368

correlation, 368 definition, 366-367 heating rate effects, 366 heterogeneous, 365 homogeneous, 365,369 particle size effects, 366-367 primary, 365 secondary, 365

Illinois #6 coal, 86, 87, 90, 93, 94, 106, 112, 114, 127, 133, 134, 135, 137, 139, 148,152,156,166,167,177,180, 192,193,202,206

Illinois #6 chars, 90, 91, 93 Illinois Basin Coal Sample Program, 23 Illite, 169, 177 Inorganic geochemistry, 169 Intact bridges, 81 Interior province coals, 170 Ion-exchange sites, 176 Ion trap detector, 95 Isoprenoids, 127 Isothermal gas adsorption, 158 Isotropic shielding, 79

Kaolinite, 169, 177 Knudsen diffusion, 354-381

467

Labile bridges, 282, 287, 291, 293, 296, 311 Laser pyrolysis, 95 Lattice structure, 273-277, 306 Lewiston-Stockton coal, 106, 112, 114, 115,

122, 127, 133, 135, 148, 149, 152, 193

Light gases, 93 Light hydrocarbons, 90 Lignin, input into coal, 44, 51, 54, 70 Lignites, 98 Liquefaction, 213 Long-chain fatty acid biomarkers, 204 Low-voltage ElMS, 115 Low-voltage electron ionization, 96 Lower Wilcox lignite, 117, 148, 153, 154,

168,185,192,196,203

Macerals, 78, 94, 95, 170 Maceral concentrates, 98 Macromolecular network, 77, 104, 115-117,

119, 127, 142 Macromolecular structure, 61, 86, 147, 149,

154, 190 association of molecular and macro-

molecular phases, 68 chain entanglements, 65 chemical structure, 62 cross-link density, 63, 64 glass transition, 65 macromolecular phase, 44, 50, 54, 56, 62,

63,64 molecular phase, 48, 56, 65, 66, 68 physical and chemical interactions, 62,

64,65,74 Macromolecule, 260, 279, 290, 294, 304 Maillard reaction, 53 Macropore volume, 165 Macropores, 157 Magic angle

hopping, 94 spinning, MAS, 79, 86

Magnetic field, 78 Magnetic moments of spin, 78 Magnetic sector instruments, 95 Mass loss, 90, 91 Mass range, 96

468

Mass release, 87, 90, 93 Mass spectrometry (MS), 122, 228-230

TO-ElMS, 228, 237 TO-MS, 229-230 py-FIMS, 228-230 py-LVMS, 231-232 py-MS, 228-230, 235 py-TLGC/MS, 229, 233 py-TQMS, 251, 257

Mass spectroscopy, 118 Mass transfer effects, 96 Melanoidin material in coal, 53 Mercury intrusion, 158, 163 Mercury porosimetry, 158, 164, 165 Mesopores, 157, 159 Methoxyphenols, 99 Micropores, 157, 159, 161, 163, 164 Micropososity, 158 Mild depolymerization, 119 Mild hydrotreatrnent, 118, 120 Mineral

analysis, 95 associations, 177 grains, 169, 180 matter, 78, 93, 95, 163, 168 matter characterization, 190 matter transformations, 184

Mobile coal components, 66, 68 Mobile phase, 90, 98, 115-119, 142, 147, 148 Molecular ions, 96 Molecular models of coal structure, 64, 69

Oiven model, 71 Huttinger and Michenfelder model, 73 liquefaction reactivity, 73 model features, 70 molecular dynamics, 74 pyrolytic reactivity, 71, 73 Shinn model, 73 Solomon model, 71 Spiro model, 73 structural parameters, 70 three-dimensional models, 73 Wiser model, 71

Molecular weight, 80, 85 Molecular weight distribution, 127 Monte Carlo simulation, 274, 294 Moretanes, 204 Multivariate data analysis, 94, 95, 97, 98, 117 Multivariate factor analysis, 97

N-alkanes, 124-127, 139, 142,204 N-fattyacids, 105, 113 N2

adsorption, 164 surface areas, 161

INDEX

Napthalenes, 98, 114, 115, 118, 127, 142,205 Napthols, 106 Neutral polycyclic aromatic hydrocarbons,

121, 127 Neutron activation analysis, 181 New Mexico Blue, 93, 94 Nitrogen adsorption, 158, 165 Nitrogen and sulfur-containing aromatic hy­

drocarbons, 121, 134 NMR, 122, 137, 153, 156, 165, 191,202,

223,263,287,309 carbon structural parameters, 80 relaxation, 164 spin-relaxation measurements, 158, 160 spectroscopy, 118

Northern Great Plains Province, 98 Number-average molecular weight, 102, 154

between cross-links, 154, 190 Nuclear spin states, 79

O-CH3,80 Oil generation from coal, 56, 68 Open-tubular gas chromatography, 118 Orthogonal factors, 97 Oxidation: see Char oxidation Oxidation rates, 157 Oxides, 176 Oxidized coals, 157 Oxygen containing

compounds, 99 groups, 93

Oxygen functional groups, 81

Parent coal, 93 Pattern recognition, 94 Peat formation, 37,39,43,50

peat diagenesis, 51, 52 sulfur geochemistry, 40

Penn State Coal Sample Bank, 11 coal data base, 15 DOE coal sample bank, 16

Pentacyclic triterpenes, 127, 133,204 Pentacyclic triterpenoid derivatives, 127,204 Percolation, 275, 305, 388

INDEX

Petrography, 59 Blind Canyon coal bed, 61 Upper Freeport coal bed, 59

Petroleum coke, 334, 341, 362 Petrology, 95 Phenantlrrene, 127, 133,142,205 Phenols, 98, 99,114,115,117,145,204,207 Phytane, 127 Pittsburgh #8 coal, 93, 94, 99, 106, 112, 114-

116, 125, 127, 133-135, 148, 149, 155, 156, 165, 168, 180, 192, 193, 196,198,204,207

Pittsburgh Energy Technology Center (PETC),23

PETC-DU-AR&TD coal sample suite, 23 Plant cuticles, 95 Plastometry, 287 Pocahontas #3 coal, 83, 85,93,94,99, 107,

112,114,115,123,125-127,134, 137, 139, 148, 168, 192, 193, 196, 198,202,205

Polar fractions, 145 Polyaromatic hydrocarbons, 106 Polycondensed aromatic hydrocarbons, 81 Polycyclic aromatic

clusters, 118 hydrocarbons, 142

Pores 169 diameter, 167 size, 93 structures, 157, 158, 166, 168 tree model, 382, 384-385 volume, 158, 16;4, 165,201 volume distribution, 159, 161, 165

Porosity, 157, 161,201 Pristane, 127, 135 Py-FI, 106, III Py-FIMS, 96, 97, 99,102, 106, 112, 116,

117,188,193,202 Py-GC,99 Py-~S, 78,94,96-99,115,153,188,191,

203-207 Py-~S techniques, 95 Pyridine extracts, 81, 119, 121, 122, 123,

137, 148, 154, 189, 190 Pyrite, 169, 177 Pyrolysis, 77, 91, 93, 94, 152, 156, 157

chars, 86, 93 field ionization ~S, 96

469

Pyrolysis (cont.) gas chromatography/mass spectrometry,

94,99,102 mass spectrometry, 94, 96,117,188 products, 99 technique, 95 See also Devolatilization

Quadrupole, 95 mass spectrometer, 96

Quartz, 169, 177 Quaterphenyls,114

Random pore model, 382-383 Rank,5,7,37 Raoult's law, 296, 298, 309 Reactive surface area, 158, 160 Research coals: see Standard research coals Resinite, 46, 61, 127 Resinite-rich coal, 127 Resins, 95 Ring dehydrogenation, 93 Rocky ~ountain Coal Province, 97

Scanning electron microscopy point count (SE~PC), 184, 185

Semipreparative chromatography, 118 Shielding tensor components, 86 Side chains, 81, 85, 197 Size-exclusion chromatography (SEC), 121,

122, 127, 146, 148, 149, 189 Slag deposition, 185 Slow magic angle spinning, 94 Sol-gel model of coal formation, 50, 63 Solid-state 13(: NMR spectroscopy, 83 Solvent

extraction, 118, 189,204,205,207,287 swelling and extracts, 64, 67, 78, 154

Soot, 224-225 Spinner-synchronized pulse sequences, 94 Spin-relaxation, 79 Sporinites, 98, 127 Standard research coals, 25

comparison of selected research coals, 30

properties,32,33,35 standard coal selection, 28

Straight -chain fatty alcohols, 139 Structural evolution of char, 86

470

Structural parameters, 94 Sulfide minerals, 170 Sulfides, 170 Sulfur-containing compounds, 98, 133, 170 Sulfur content, 173 Sulfur input into coal, 40, 44, 59 Supercritical fluids, 119

chromatography, 118, 122, 123, 146, 148 Surface area, 93, 157, 158, 161, 164, 168,201 Surface tension, 159 Swelling, 226, 350

ratio, 154,202,206

Tandem mass spectrometry, 95 Tar, 90, 93,117, 155, 192,211,214

evolution mechanism, 214, 224-226 hydrogen,214,290 yields

pressure effects, 271-272 rank dependence, 2W-211, 270-271 tars, 210-211, 214 volatiles, 211

See also Devolatilization, tar

Tar release, 87, 93 TEM,223 Temperature-programmed desorption,

160 Terpenoid, 135 Tetrahydrofuran, 119, 121, 137, 189, 193,

199 Tetralins, 106, 114 Texas Wilcox lignite, 185, 196 TO-ElMS, 111 TO/LVMS,99 TO/MS, 99 TO low-voltage ElMS, 106 TOA, 241, 250 Thermal degradation, 95 Thermally extractable bitumen, 116 Thermal shrinking, 159 Thermoplasticity, 63, 68, 220-224 THF extracted, 148 TIl, 115, 116 Time-resolved mode, 96 Time-resolved py-MS, 102 TIIIlIJO 116 Tortuosity, 381 Total ion intensities, 106 Total surface area, 158

Triterpenoid aromatization, 116 biomarker material, 127 structures, 113, 118

INDEX

Two-dimensional high-resolution experimen­tal techniques, 94

Unger-Suuberg correlation, 309-310 Upper Freeport coal, 94, 106, 112-114, 125-

127, 133, 134, 148, 149, 166, 177, 180, 193

Utah Blind Canyon coal, 83, 85; see also Blind Canyon coal

Vacuum py-MS, 96 Vacuum TG/MS, 193 Vacuum thermogravimetry/MS, 99,115,117 VARDIA technique, 97, 98,104 Variable-angle sample spinning 01 ASS), 79,

86,94 Variance diagram, 97 Vitrinite, 95, 98 Volatiles

bonds aliphatic ether linkages, 218 aliphatic hydrocarbon bridges,

217 cleavage, 216-219 crosslinking, 220-224 phenyl-C bonds, 218

combustion, 224-225 significant in, 210

products, 249, 252 rank dependence, 253

reaction activation energies, 216-218 rates, 216, 252 sequence, 216-218

transportation, 211-212 Volatiles yield, 86, 87, 211

coal rank effects, 211 Volumetric-swelling-ratio, 197

Western coals provinces, 170 Wilcox coal, 176; see also Lower Wilcox lig­

nite Wyodak subbituminous coal, 84, 110, 112,

115, 125, 127, 134, 135, 148, 153, 155,156,166,168,193,196,203

INDEX

XANES, 173 Xb,80 129xe chemical shift, 166 12~ NMR spectroscopy, 158, 166

XPS, 174 X-ray analysis, 170

diffraction (XRO), 169, 173, 185 fluorescence analysis (XRFA), 169

471