jirka Šim nek hydrus (1d/2d/3d)hydrus (1d/2d/3d) 2 3 ... · surface complexation ... gibbsite...

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New Features and Developments in pHYDRUS

S ft P kSoftware Packages

Jirka Šimůnek1

Miroslav Šejna2, Diederik Jacques3, Günter Langergraber4, 5 6Scott Bradford5, and Rien van Genuchten6

1Department of Environmental Sciences,University of California, Riverside, CAUniversity of California, Riverside, CA

2PC-Progress, Ltd., Prague, Czech Republic3Belgian Nuclear Research Centre (SCK•CEN), Mol, Belgium

4University of Natural Resources and Life Sciences, Vienna (BOKU University), Austriay , ( y),5US Salinity Laboratory, USDA, ARS, Riverside, CA, USA

6Federal University of Rio de Janeiro, Brazil


HYDRUS (1D/2D/3D)HYDRUS (1D/2D/3D)Software for Simulating Water Flow and

Solute Transport in One/Two/Three -Dimensional Variably-Saturated Soils y

Using Numerical Solutions


HYDRUS and its Modules HYDRUS + PHREEQC = HP1/2/3

(hydrological + biogeochemical processes)(hydrological + biogeochemical processes) HYDRUS + C-Ride

(particle and particle-facilitated solute transport)(p p p ) HYDRUS + DualPerm

(preferential water flow and solute transport) HYDRUS + UNSATCHEM

(hydrological + CO2 + major ion processes) HYDRUS + Wetland (CW2D/CWM1)

(biogeochemical processes in constructed wetlands) HYDRUS + Fumigant

(fate and transport of fumigants)




(particle and particle-facilitated solute transport)(particle and particle facilitated solute transport) HYDRUS + DualPerm

(preferential water flow and solute transport)(p p ) HYDRUS + UNSATCHEM

(hydrological + CO2 + major ion processes) HYDRUS + Wetland (CW2D/CWM1)




HP1/2/3 (HYDRUS+PHREEQC)

A Coupled Numerical Code forSimulating water flow, transport and bio-geochemical reactions in environmentalsoil quality problems p

Variably Saturated Water Flow,Solute Transport and

BioGeoChemistryin Soil Systems

Biogeochemical modelPHREEQC 2 4

Flow and transport modelHYDRUS-1D 4.0 PHREEQC-2.4HYDRUS (2D/3D) 2.x


HP1/2/3 (HYDRUS+PHREEQC)HYDRUSHYDRUS--1D or HYDRUS (2D/3D):1D or HYDRUS (2D/3D): Variably-Saturated Water Flowy Solute Transport Heat Transport Gas Transport Root Water Uptake

PHREEQCPHREEQC [[ParkhurstParkhurst and and AppeloAppelo, 1999]:, 1999]:Available Chemical Reactions:

Aqueous Complexation Redox Reactions Ion Exchange (Gains-Thomas) Surface Complexation (diffuse double-layer model and non-

electrostatic surface complexation model) Precipitation/Dissol tion Precipitation/Dissolution Chemical Kinetics Biological Reactions


HYDRUS GUI for HP1/2/3

Jacques D and J Šimůnek Notes on the HP1 software a coupled code for variably saturated waterJacques, D., and J. Šimůnek, Notes on the HP1 software – a coupled code for variably-saturated water flow, heat transport, solute transport and biogeochemistry in porous media, HP1 Version 2.2, SCK•CEN-BLG-1068, Waste and Disposal, SCK•CEN, Mol, Belgium, 114 pp., 2010.


HYDRUS-1D GUI for HP1Four text editors to define the geochemical modelgeochemical model, required output, and solution compositions


HYDRUS (2D/3D) GUI for HP2/3

Four text editors to define the geochemical model, required output, and solution compositions are fully incorporated into the GUI.


Transport and Cation Exchange Heavy Metalsy

0 01 8E 004

Major ions (Ca, Na, Al, Cl) and Heavy Metals (Zn, Pb, Cd)

0.008

0.01

(mol

/l)

Cl

Na6E-004

8E-004

(mol

/l) Zn

0.004

0.006

entra

tion

Ca

Na

4E-004

ntra

tion

(

Pb

0

0.002

Con

ce

Al

0E 000

2E-004

Con

ce

Cd

0 3 6 9 12 15Time (days) 0 3 6 9 12 15

Time (days)

0E+000

8-cm column is initially contaminated with heavy metals (in equilibrium with the cation exchanger). The column is then flushed with a solution (CaCl2) without heavy metals.


U-Transport in Agricultural Field Soils

80

100

rbed Total SC 4

4.2 Steady-state

20

40

60

% U

(VI)

adso CEC

3.4

3.6

3.8pH

Atmospheric

5 cm depth

2 3 4 5 6pH

0

%

Increased deprotonationU-species replaced

by other cations

150 151 152 153 154 155 156 157 158 159 160Time (year)

Water content variations induce pH variations (dry soil => low pH)

pH variations => variations in sorption potential Increased deprotonationIncreased U-sorption

by other cations (low pH => low sorption – higher mobility)

Aqueous speciation reactionsC, Ca, Cl, F, H, K, Mg, N(5), Na, O(0), O(-2), P, S(6), U(6)

Multi-site cation exchange reactionsMulti-site cation exchange reactions- Related to amount of organic matter- Increases with increasing pH- UO2

2+ adsorbs

Surface complexation reactions- Specific binding to charged surfaces (FeOH)- Related to amount of Fe-oxides

Jacques et al., VZJ, 2008.


HP2 – Reclamation of a Sodic Soil


Uranium Transport from Mill Tailing Pile

105*25 m1560 FE

Aqueous Complexation for Uranium SpeciesCalcite and Gypsum Precipitation/DissolutionCation Exchange


HP1 Examples Transport of Heavy Metals (Zn2+, Pb2+, and Cd2+) subject to a

multiple pH-dependent Cation Exchangemultiple pH dependent Cation Exchange Transport and mineral dissolution of Amorphous SiO2 and

Gibbsite Infiltration of a Hyperalkaline Solution in a clay sample

(kinetic precipitation-dissolution of kaolinite, illite, quartz, calcite, dolomite, gypsum, hydrotalcite, and sepiolite)

Kinetic biodegradation of NTA (biomass, cobalt) Long-term Uranium transport following mineral phosphorus

f tili tifertilization (pH-dependent surface complexation and cation exchange)

Transport of Explosives, such as TNT and RDX Property Changes (porosity/conductivity) due to Property Changes (porosity/conductivity) due to

precipitation/ dissolution reactions


HP1 Publications Jacques, D., and J. Šimůnek, User Manual of the Multicomponent Variably-

Saturated Flow and Transport Model HP1, Description, Verification and Examples, Version 1.0, SCK•CEN-BLG-998, Waste and Disposal, SCK•CEN, Mol, Belgium, 79

2005pp., 2005. Jacques, D., J. Šimůnek, D. Mallants, and M. Th. van Genuchten, Operator-splitting

errors in coupled reactive transport codes for transient variably saturated flow and contaminant transport in layered soil profiles, J. Contam. Hydrology, 88, 197-218, 2006.

Šimůnek, J., D. Jacques, M. Th. van Genuchten, and D. Mallants, Multicomponent geochemical transport modeling using the HYDRUS computer software packages, J. Am. Water Resour. Assoc., 42(6), 1537-1547, 2006.Am. Water Resour. Assoc., 42(6), 1537 1547, 2006.

Jacques, D., J. Šimůnek, D. Mallants, and M. Th. van Genuchten, Modeling coupled hydrological and chemical processes in the vadose zone: Long-term uranium transport following mineral phosphorus fertilization, Vadose Zone Journal, 7(2), 698-711 2008711, 2008.

Jacques, D., J. Šimůnek, D. Mallants and M. Th. van Genuchten, Modelling coupled water flow, solute transport and geochemical reactions affection heavy metal migration in a Podzol soil, Geoderma, 145, 449-461, 2008.g

Jacques, D., C. Smith, J. Šimůnek, and D. Smiles, Inverse optimization of hydraulic, solute transport, and cation exchange parameters using HP1 and UCODE: Absorption of artificial piggery effluent by soils, J. Contam. Hydrology, (in press).






(hydrological + CO2 + geochemical processes) HYDRUS + Wetland (CW2D/CWM1)




Colloid-Facilitated Solute Transport

Many contaminants should be relatively immobile in the subsurface since under normalimmobile in the subsurface since under normal conditions they are strongly sorbed to soil

They can also sorb to colloids which often move at rates similar or faster as non-sorbing tracers

Experimental evidence exists that many t i t t t d t l icontaminants are transported not only in a

dissolved state by water, but also sorbed to moving colloidsg

Examples: heavy metals, radionuclides, pesticides, viruses, pharmaceuticals, hormones,

d th t i tand other contaminants


HYDRUS + add-on Module C-Ride

HYDRUSHYDRUS--1D1D and HYDRUS (2D/3D) HYDRUS (2D/3D) - Variably-Saturated Water Flow- Solute Transport

Heat Transport- Heat Transport- Root Water Uptake

CC--RideRide (Šimůnek et al 2006) CC--RideRide (Šimůnek et al., 2006) - Particle Transport

- colloids, bacteria, viruses, nanoparticlesp- attachment/detachment, straining, blocking

- Particle-Facilitated Solute Transportt t f l t tt h d t ti l- transport of solutes attached to particles


Colloid, Virus, and Bacteria Transport

Air

Mobile Colloids, Cc

kWaterkac

kdckstr

Strained Colloids, Scstr Attached Colloids, Sc

att

sstr s

SolidSolid


Colloid-Facilitated Solute TransportAir

mContaminant sorbed to bil ll id S

Di l d k kdck

mobile colloids, Smckamc

kdmcWaterDissolved Contaminant, C

kackdckstr

Kd kaic

kdic

i

Instantaneously Sorbed Contaminant, Se

d

SolidKinetically Sorbed Contaminant, Sk

Contaminant sorbed to immobile colloids, Sic

Solid


Colloid-Facilitated Solute TransportPang et al. [2005]: Bacteria act as carriers for heavy metals in gravel aquifersmetals in gravel aquifers

Since bacteria may be excluded from smallpores, they move through interconnectedlarger pores and cracks where water movesquicker.

Provide a vehicle for rapid transport of lessmobile contaminants.


Colloid-Facilitated Solute TransportC-Ride Module

f i ( i ) i (Breakthrough curves for colloids (black line), solute sorbed to colloids (blue line), and dissolved solute (red line):Left: solute and colloids are applied independentlyRight: solute is attached initially to colloidsRight: solute is attached initially to colloidsThe Retardation Factor for colloids is equal to 1 and for solute to 4Unit input concentrations.










Preferential Flow and TransportFractured Rock Macroporous Soil

Heterogeneous S di tSediments

Th D lP M d lThe DualPerm Module


Physical Nonequilibrium Solute Transport Models in HYDRUS

a) b) c) d)

p

WaterWater MobileImmob.Water

FastSlowWater

Immob. MobileSolute

Solute Immob. MobileSolute

Slow FastSolute

im mo = im mo = M F =

a) Uniform Flowb) Mobile-Immobile Waterc) Dual-Porosity (Šimůnek et al 2003)c) Dual-Porosity (Šimůnek et al., 2003)d) Dual-Permeability (Gerke and van Genuchten, 1993)


Chemical Nonequilibrium Solute Transport Models in HYDRUSSo ute a spo t ode s US

a) b) c) d) e)Šimůnek and van Genuchten (2008):

se

se

s1

k

m f

sme sf

e

Slow Fast

im mo

smoe

Immob. Mob.

csk

csk

csk

cs2

k

m

cm

f

cf sfksm

k

im

cim

mo

cmo smok

sime

a) One-Site Kinetic Modelb) Two-Site Model (kinetic and instantaneous sorption)) ( p )c) Two Kinetic Sites Model

(particle transport, e.g., colloids, viruses, bacteria)d) Dual Porosity with One Kinetic Site Modeld) Dual-Porosity with One Kinetic Site Modele) Dual-permeability with Two-Site Model


Nonequilibrium Models in the HYDRUS GUI

Variably-Saturated Water Flow Solute Transport


The DualPerm Module - ApplicationWater flow and Solute Transport in

Dual-Permeability Variably-Saturated Porous Media

Pressure head profiles for the matrix (left), isotropic fracture, and fracture with Kx

A/KzA=10, and fracture with Kx

A/KzA=0.1 (right).


DualPerm ReferencesŠimůnek, J., M. Šejna, H. Saito, M. Sakai, and M. Th. van Genuchten, The HYDRUS-1D Software Package for Simulating the Movement of Water, Heat and Multiple Solutes in Variably Saturated Media Version 4 0Heat, and Multiple Solutes in Variably Saturated Media, Version 4.0, HYDRUS Software Series 4, Department of Environmental Sciences, University of California Riverside, Riverside, California, USA, pp. 315, 2008.

Šimůnek, J., M. Šejna, and M. Th. van Genuchten, The DualPerm Modulefor HYDRUS (2D/3D) Simulating Two-Dimensional Water Movement and S i i i i i 1 0 CSolute Transport in Dual-Permeability Porous Media, Version 1.0, PC Progress, Prague, Czech Republic, 32 pp., 2012.

Ši ů k J d M Th G ht M d li ilib i fl dŠimůnek, J. and M. Th. van Genuchten, Modeling nonequilibrium flow and transport with HYDRUS, Special Issue “Vadose Zone Modeling”, Vadose Zone Journal, 7(2), 782-797, 2008.

E l dExamples posted at:http://www.pc-progress.com/en/Default.aspx?h1d-library


Recent Preferential Flow and Solute Transport Reviewsp

ŠKöhne, J. M., S. Köhne, and J. Šimůnek, A review of model applications for structured soils: a) Water flow and tracer transport J Contam Hydrologyflow and tracer transport, J. Contam. Hydrology, Special Issue “Flow Domains”, 104(1-4), 4-35, 2009 .

Köhne, J. M., S. Köhne, and J. Šimůnek, A review of model applications for structured soils: b) Pesticide t t J C H d l S i l I “Fltransport, J. Contam. Hydrology, Special Issue “Flow Domains”, 104(1-4), 36-60, 2009.


Preferential Flow and Solute Transport References

Šimůnek, J., N. J. Jarvis, M. Th. van Genuchten, and A. Gärdenäs, Nonequilibrium and preferential flow and transport in the vadose zone: review and case study, Journal of Hydrology, 272, 14-35, 2003.

Zhang, P., J. Šimůnek, and R. S. Bowman, Nonideal transport of solute and colloidal tracers through reactive zeolite/iron pellets, Water Resour Res 40, doi:10.1029/2003WR002445, 2004.zeolite/iron pellets, Water Resour. Res., 40, doi:10.1029/2003WR002445, 2004.

Köhne, J. M., B. Mohanty, J. Šimůnek, and H. H. Gerke, Numerical evaluation of a second-order water transfer term for variably saturated dual-permeability models, Water Resour. Res., 40, doi:10.1029/2004WR00385, 2004.

Köhne, J. M., S. Köhne, B. P. Mohanty, and J. Šimůnek, Inverse mobile-immobile modeling of transport during transient flow: Effect of between-domain transfer and initial soil moisture Vadose Zone Journalduring transient flow: Effect of between-domain transfer and initial soil moisture, Vadose Zone Journal,3(4), 1309-1321, 2004.

Kodešová, R., J. Kozák, J. Šimůnek, and O. Vacek, Field and numerical study of chlorotoluron transport in the soil profile: Comparison of single and dual-permeability model, Plant, Soil and Environment, 51(6), 2005.

Pot V J Šimůnek P Benoit Y Coquet A Yra and M J Martínez Cordón Impact of rainfall intensity on Pot, V., J. Šimůnek, P. Benoit, Y. Coquet, A. Yra and M.-J. Martínez-Cordón, Impact of rainfall intensity on the transport of two herbicides in undisturbed grassed filter strip soil cores. J. of Contaminant Hydrology, 81, 63-88, 2005.

Haws, N. W., P. S. C. Rao, and J. Šimůnek, Single-porosity and dual-porosity modeling of water flow and solute transport in subsurface-drained fields using effective field-scale parameters, J. of Hydrology, 313(3-4), 257 273 2005257-273, 2005.

Köhne, S., B. Lennartz, J. M. Köhne, and J. Šimůnek, Bromide transport at a tile-drained field site: experiment, one- and two-dimensional equilibrium and non-equilibrium numerical modeling, J. Hydrology, 321(1-4), 390-408, 2006.

Köhne, J. M., S. Köhne, and J. Šimůnek, Multi-process herbicide transport in structured soil columns: Experiment and model analysis J Contam Hydrology 85 1 32 2006Experiment and model analysis, J. Contam. Hydrology, 85, 1-32, 2006.

Dousset, S., M. Thevenot, V. Pot, J. Šimůnek, and F. Andreux, Evaluating equilibrium and non-equilibrium transport of bromide and isoproturon in disturbed and undisturbed soil columns, J. Contam. Hydrol., 94, 261-276, 2007.










HYDRUS + UNSATCHEM


H t T t- Heat Transport- Root Water Uptake

UNSATCHEMUNSATCHEM (Šimůnek et al 1996) UNSATCHEMUNSATCHEM (Šimůnek et al., 1996) - Carbon Dioxide Transport and Production- Major Ion Chemistry- Major Ion Chemistry

- Cation Exchange- Precipitation-Dissolution (instantaneous and kinetic)p ( )- Aqueous Complexation


UNSATCHEM Module

1 Aqueous Components 7 Ca2+, Mg2+, Na+, K+, SO4

2-, Cl-, NO3-

p

2 Complexed Species 10 CaCO3

o, CaHCO3+, CaSO4

o, MgCO3o,

MgHCO3+, MgSO4

o, NaCO3-, NaHCO3

o, NaSO4

-, KSO4-NaSO4 , KSO4

3 Precipitated Species 6CaCO3, CaSO42H2O, CaMg(CO3)2,

MgCO33H2O, Mg5(CO3)4(OH)24H2O, Mg2Si3O7 5(OH)3H2OMg2Si3O7.5(OH) 3H2O

4 Sorbed Species (exchangeable) 4 XCa, XMg, XNa, XK

5 CO2-H2O Species 7 PCO2, H2CO3*, CO3

2-, HCO3-, H+, OH-, H2O

6 Silica Species 3 H4SiO4, H3SiO4-, H2SiO4

2-

Kinetic reactions: calcite precipitation/dissolution, dolomite dissolutionActivity coefficients: extended Debye-Hückel equations, Pitzer expressions


UNSATCHEM - Lysimeter Study10 cm

20

30

40

50

entra

tion

[meq

/L]To evaluate the effectiveness of HYDRUS to predict:

Water content and fluxes Concentration of individual cations (e.g., Ca2+, Mg2+) O ll li it (El t i l d ti it EC)

10 cm20

0

10

20

0 200 400 600 800 1000 1200 1400

Na

Con

ce Overall salinity (Electrical conductivity – EC) Sodium Adsorption Ratio (SAR) Exchangeable Sodium Percentage (ESP)

2 2

( )( )

2

NaSARCa Mg

5

10

15

EC (d

S m

-1)

IRR III R

10 cm0.4

0.5

m3 c

m-3

)

00 200 400 600 800 1000 1200 1400

50 cm

6

8

10

L-1)0.

5

0.0

0.1

0.2

0.3

0 200 400 600 800 1000 1200 1400

Wat

er c

onte

nt (c

m

0

2

4

6

0 200 400 600 800 1000 1200 1400

SAR

(meq

L

Gonçalves, M. C., J. Šimůnek, T. B. Ramos, J. C. Martins, M. J. Neves, and F. P. Pires, Multicomponent solute transport in soil lysimeters irrigated with waters of different quality, Water Resources Research, 42, 17 pp., 2006.

Ramos, T. B., J. Šimůnek, M. C. Gonçalves, J. C. Martins, A. Prazeres, N. L. Castanheira, and L. S. Pereira, Field evaluation of a multicomponent solute transport model in soils irrigated with saline waters, J. of Hydrology, 407(1-4), 129-144, 2011.

0 200 400 600 800 1000 1200 1400 0 200 400 600 800 1000 1200 1400


UNSATCHEM-2D Module

Na+ XCa2+

Major Ion Chemistry Module

Šimůnek, J., and D. L. Suarez, Two-dimensional transport model for variably saturated porous media with major ion chemistry, Water Resources Research, 30(4), 1115-1133, 1994.


HYDRUS-UNSATCHEM Publications Šimůnek, J., and D. L. Suarez, Modeling of carbon dioxide transport and production in soil: 1. Model

development, Water Resour. Res., 29(2), 487-497, 1993. Suarez, D. L., and J. Šimůnek, Modeling of carbon dioxide transport and production in soil: 2.

Parameter selection sensitivity analysis and comparison of model predictions to field data WaterParameter selection, sensitivity analysis and comparison of model predictions to field data, Water Resour. Res., 29(2), 499-513, 1993.

Šimůnek, J., and D. L. Suarez, Two-dimensional transport model for variably saturated porous media with major ion chemistry, Water Resour. Res., 30(4), 1115-1133, 1994.

Šimůnek, J., and D. L. Suarez, Sodic soil reclamation using multicomponent transport modeling, , , , g p p g,ASCE J. Irrig. and Drain. Engineering, 123(5), 367-376, 1997.

Suarez, D. L., and J. Šimůnek, UNSATCHEM: Unsaturated water and solute transport model with equilibrium and kinetic chemistry, Soil Sci. Soc. Am. J., 61, 1633-1646, 1997.

Gonçalves, M. C., J. Šimůnek, T. B. Ramos, J. C. Martins, M. J. Neves, and F. P. Pires, Multicomponent solute transport in soil lysimeters irrigated with waters of different quality, Water Resour. Res., 42, W08401, doi:10.1029/2006WR004802, 17 pp., 2006.

Corwin, D. L., J. D. Rhoades, J. Šimůnek, Leaching requirement for soil salinity control: Steady-state vs. transient-state models, Agric. Water Management, 90(3), 165-180, 2007.

Herbst M H J Hellebrand J Bauer J A Huisman J Šimůnek L Weihermüller A Graf J Herbst, M., H. J. Hellebrand, J. Bauer, J. A. Huisman, J. Šimůnek, L. Weihermüller, A. Graf, J. Vanderborght, and H. Vereecken, Multiyear heterotrophic soil respiration: evaluation of a coupled CO2 transport and carbon turnover model, Ecological Modelling, 214, 271-283, 2008.

Buchner, J. S., J. Šimůnek, J. Lee, D. E. Rolston, J. W. Hopmans, A. P. King, and J. Six, Evaluation of CO2 fluxes from an agricultural field using a process-based numerical model, J. Hydrology, doi: 10.1016/j.jhydrol.2008.07.035, 361(1-2), 131– 143, 2008.

Ramos, T. B., J. Šimůnek, M. C. Gonçalves, J. C. Martins, A. Prazeres, N. L. Castanheira, and L. S. Pereira, Field evaluation of a multicomponent solute transport model in soils irrigated with saline waters, J. of Hydrology, 407(1-4), 129-144, 2011.










Wetland ModuleConstructed Wetlands (CWs) or wetland treatment systems are systems designed to improve water quality use the same processes that occur in natural wetlands but have the flexibility p y

of being constructed effective in treating organic matter, nitrogen, phosphorus, and additionally

for decreasing the concentrations of heavy metals, organic chemicals, and pathogens

CW2D : aerobic and anoxic processes for organic matter, nitrogen and phosphorus (Langergraber and Šimůnek, 2005)

CWM1: aerobic, anoxic and anaerobic processes for organic matter,

p g

Subsurface Vertical (CW2D) and Horizontal (CWM1) flow constructed

CW : e ob c, o c d e ob c p ocesses o o g c e ,nitrogen and sulphur (Langergraber et al., 2005)

wetlands:


Wetland Modules: ComponentsCW2D : aerobic and anoxic processes for organic matter, nitrogen and phosphorusCWM1: aerobic, anoxic and anaerobic processes for organic matter, nitrogen and sulphurComponents:

Langergraber, G., and J. Šimůnek, The Multi-component Reactive Transport Module CW2D for Constructed Wetlands for the HYDRUS Software Package, Manual – Version 1.0, HYDRUS Software Series 2, Department of Environmental Sciences, University of California Riverside, Riverside, CA, 72 pp., 2006.

Langergraber, G., D. Rousseau, J. Garcia, and J. Mean, CWM1 - A general model to describe biokinetic processes in subsurface flow constructed wetlands, Water Science Technology, 59(9), 1687-1697, 2009.


Wetland Modules: ProcessesProcesses:

Heterotrophic Organisms XH

Nitrosomonas XANs

Heterotrophic Organisms XH

Nitrosomonas XANs


Langergraber, G., and J. Šimůnek, Reactive transport modeling of subsurface flow constructed wetlands, Special Issue "Reactive Transport Modeling", Vadose Zone Journal,

11(2), doi:10.2136/vzj2011.0104, 14 pp., 2012..( ), j , pp ,










HYDRUS + Fumigant


H t T t- Heat Transport- Root Water Uptake

FumigantFumigant FumigantFumigant- Presence or absence of a surface tarp- Temperature dependence of tarp properties- Temperature dependence of tarp properties- Removal of tarp at specified time - Additional injection of fumigants into the transport j g pdomain at a specified location at specified time


Application of the Fumigant Module

Spurlock, F., J. Šimůnek, B. Johnson, and A. Tuli, Sensitivity analysis of vadose zone fumigant transport and volatilization, Vadose Zone Journal, (in press).


New Features (in GUI)1. General 3D Geometries !!2. Domain Properties, Initial Conditions, and Boundary Conditions can be p , , y

specified on Geometrical Objects (defining the transport domain) rather than on the finite element mesh.

3 Import of geometric objects using DXF and TIN (triangular irregular3. Import of geometric objects using DXF and TIN (triangular irregular network) files.

4. Import of initial conditions and other properties (e.g., domain properties, boundary conditions) from existing HYDRUS projects even with (slightly) y ) g p j ( g y)different geometry or FE mesh.

5. Support of ParSWMS (a parallelized version of SWMS_3D).6. Support of several Specialized Modules (C-Ride, DualPerm, Fumigants,

HP2, UnsatChem, Wetland)7. Display of results using Isosurfaces.8. Users can manage their own license online (activation, deactivation, etc)9 Di l f S d d d Al i V i bl9. Display of Standard and Alternative Variables


HYDRUS Geometries:A 2D Si l

AA BA. 2D – SimpleB. 2D – GeneralC. 3D – SimpleC. 3D SimpleD. 3D – LayeredE. 3D – General

CC DD

HYDRUS Levels:2D – Lite (A)

EE EE2D Lite (A)2D – Standard (A+B)3D – Lite (A+C)3 S (A C )3D – Standard (A+B+C+D)3D – Professional (All)


General 3D GeometriesTwo-Dimensional Objects (Curved Surfaces):3D-Standard version has only Planar Surfaces

Rotary Curved Surface: Pipe Curved Surface: B-Spline

3D-Standard version has only Planar Surfaces

Quadrangle Curved Surface:


General 3D GeometriesThree-Dimensional Objects (Solids):3D-General Solids in the 3D-Professional version are defined using boundary Surfaces (either Planar or Curved)Surfaces (either Planar or Curved)(3D-Standard version had 3D-Layered Solids)

Solid formed using Planar Surfaces: Solid formed using Curved Surfaces:

The tunnel (the red object) is defined using a surface that intersects all other three surfaces


HYDRUS: 3D-ProfessionalDiscontinuous 3D Layers


HYDRUS: 3D-ProfessionalComplex Drainage Systems


HYDRUS: 3D-ProfessionalInfiltration Basin


General 3D GeometriesImport of complex Geometries (e.g., DXF, TIN, STL)


Properties at Geo-ObjectsMaterials at Geo-Objects (solids)

Boundary Conditions at Geo-Objects (surfaces)


ParSWMS – Parallelized Version of HYDRUS

ParSWMS (Hardelauf et al., 2007) - Parallelized version of SWMS_3D, an earlier and simpler version of HYDRUS-3D.

Developed by Forschungszentrum Jülich, Germany. MPI (Message-Passing Interface). LINUX or UNIX OSs. Test Supercomputer with 41 SMP nodes with 32 Test - Supercomputer with 41 SMP nodes with 32

processors each (total 1312 processors)2D Water flow and solute transport (Hardelauf et al., 2007)492 264 fi it l t d492,264 finite element nodes

3D Water flow problem3D Water flow problem275,706 finite element nodes(Herbst et al., 2008)


IsoSurfacesIsoSurfacesColor-Maps Iso-Lines Iso-Surfaces


Manage License OnlineManage License OnlineOnline licensing system – accessible to users themselves


Display of Standard and Alternative VariablesDisplay of Standard and Alternative Variables

Standard Variables Alternative Variables


New Features (computational modules)1. Initial Conditions can be specified in the total solute mass (previously only

liquid phase concentrations were allowed).2. Initial Equilibration of Nonequilibrium Solute Phases with equilibrium

solute phase (given in initial conditions).3. Gradient Boundary Condition (users can specify other than unit (free

drainage) gradients boundary conditions)drainage) gradients boundary conditions).4. Subsurface Drip Boundary Condition (with a drip characteristic function

reducing irrigation flux based on the back pressure).5 Surface Drip Boundary Condition with dynamic wetting radius5. Surface Drip Boundary Condition with dynamic wetting radius.6. Seepage Face Boundary Condition with a specified pressure head.7. Triggered Irrigation - irrigation is triggered by the program when the

pressure head at a particular observation nodes drops below a specified p p p pvalue.

8. Water Content Dependence of Solute Reactions Parameters using the Walker’s [1974] formula was implemented.

9. New more efficient algorithm for Particle Tracking. Time-step control to guarantee smooth particle paths.


New Features (computational modules)1. Initial Conditions can be specified in the total solute mass [mass of

solute/volume of soil] ( i l l li id h i [ f l / l f ] ll d)

( )v d v H d v HS c s a g c K c a K c c K a KS

(previously only liquid phase concentrations [mass of solute/volume of water] were allowed)

2 I iti l E ilib ti f ilib i l t h ith ilib i

d v H

ScK a K

2. Initial Equilibration of nonequilibrium solute phases with equilibrium solute phase (given in initial conditions).

(1 )s f K c aks c(1 ) ds f K c

d

s ck


New Features (computational modules)

3. Gradient Boundary Conditions (users can specify other than unit (free drainage) gradients boundary conditions)drainage) gradients boundary conditions)

4. Subsurface Drip boundary condition (with a drip characteristic function reducing irrigation flux based on the back pressure)

0 = - cin sQ Q h h

5. Surface Drip boundary conditionwith dynamic wetting radius

6. Seepage Face boundary condition 6. Seep ge ce bou d y co d owith a specified pressure head



7. Triggered Irrigation - irrigation is triggered by the program when thetriggered by the program when the pressure head at a particular observation nodes drops below a specified value.

B

8 Water Content Dependence of solute reactions parameters using the

( ) ( )min 1,r rr

8. Water Content Dependence of solute reactions parameters using the Walker’s [1974] formula was implemented.


Irrigation SchedulingTo help protect your privacy, PowerPoint prevented this external picture from being automatically downloaded. To download and display this picture, click Options in the Message Bar, and then click Enable external content.

Irrigation SchedulingDabach, S., N. Lazarovitch, J. Šimůnek, and U. Shani, Numerical investigation of irrigation

scheduling based on soil water status, Irrigation Science, 31(1), 27-36,, 2013.

Measured and simulated matric heads during 96 hours of the experiments with potential g p ptranspiration rate of 3.5 mm/day and with irrigation amounts of (A) 4 mm and (B) 1 mm. The irrigation threshold is indicated with a full horizontal line.



10. Time-Variable Internal pressure head or flux nodal Sinks/Sources(previously only constant internal sinks/sources)(previously only constant internal sinks/sources).

11. Fluxes across Meshlines in the computational module for multiple solutes (previously only for one solute).

12. Fluxes across Meshplanes (in 3D)12. Fluxes across Meshplanes (in 3D)13. HYDRUS calculates and reports surface Runoff, Evaporation and

Infiltration fluxes for the atmospheric boundary.14. Compensated Root Water and Solute (passive and active) Uptake based p (p ) p

on Šimůnek and Hopmans (2009).15. The Per Moldrup’s Tortuosity Models [Moldrup et al., 1997, 2000] were

implemented as an alternative to the Millington and Quirk [1960] model.16. An option to use a set of Boundary Condition records multiple times.17. Executable programs are about 1.5 - 3 times faster than in the standard

version due to the loop vectorization.18 F i t M d l18. Fumigant Module


HYDRUS and its Future Modules? HYDRUS + Overland Flow

(surface runoff and overland flow)(surface runoff and overland flow) HYDRUS + Freezing/Thawing, Meteo

(atmosphere)(atmosphere)… HYDRUS + Soil Mechanical Stresses

(effects of hydrological processes on slope stability)(effects of hydrological processes on slope stability) HYDRUS + Global Optimization

( ti l ith AMALGAM DREAM )(genetic algorithm, AMALGAM, DREAM, …) HYDRUS + MODFLOW

(h d l i l l l )(hydrological processes at a large scale)


Overland Flow ModuleKinematic Wave Equation (with Kinematic Wave Equation (with Manning hydraulic resistance lawManning hydraulic resistance law):):

( , ) mh Q q x t Q h

h - unit storage of water (or mean depth) [L]Q - discharge per unit width [L2T-1],

1/ 2

( , )

1.49 and 5 / 3

q x t Q ht x

S mn

Q discharge per unit width [L T ], q(x,t) - rate of local input, or lateral inflows

(precipitation - infiltration) [LT-1]n - Manning’s roughness coefficient for

overland flowoverland flowS - slope

2

2.5Analytical solution1 minutes2 minutes4 minutes10 i t

1

1.5

Dep

th [c

m]

10 minutes15 minutes

4 m10 m

0

0.5

0200040006000800010000Length [cm]

1 m

2 m

15 m

High intensity rainfall of 0.00666 cm/s (i.e., 24 cm/hour) of 10 minutes duration. Loamy soils with Ks= 25 cm/d, and Ks= 25 m/d in the middle of the transect.

Soil transect is 100 m long, with a slope of 0.01. Roughness coefficient n = 0.01.


HYDRUS Package for Modflow

The HYDRUS Package for Modflow-2000

Hyeyoung Sophia Seo, Navin Twarakavi, Jirka Šimůnek, and Eileen P. Poeter

Seo, H. S., J. Šimůnek, and E. P. Poeter, Documentation of the HYDRUS Package for MODFLOW-2000, the U.S. Geological Survey Modular Ground-Water Model, GWMI 2007-01 International Ground Water Modeling Center Colorado SchoolGWMI 2007 01, International Ground Water Modeling Center, Colorado School of Mines, Golden, Colorado, 96 pp., 2007.

Twarakavi, N. K. C., J. Šimůnek, and H. S. Seo, Evaluating interactions between groundwater and vadose zone using HYDRUS-based flow package for MODFLOW, Vadose Zone Journal, doi:10.2136/VZJ2007.0082, Special Issue “Vadose Zone Modeling”, 7(2), 757-768, 2008.


HYDRUS Package for MODFLOW

a

Explanation

K1

ZSURF

Dep

th

Laye

r 1

2

Depth to Ground Water

K1 K2 K3 K4 K5 K6 K7

D

yer 3

La

yer 2

b

K8 K9 K10 K11 K12

K: Hydraulic Conductivity

Z1

Columns

1 5 3 4 2 6 7 8 9 10 11 12 13

1

2

3

4

Rows

Zone 1

Zone 2

Explanation

Lay

MODFLOW Grid

UNSF Soil Profile a: Ground Surface b: Bottom of Soil Column

Flux (q) Conductivity

Layers

1

5

6

7

K1

K2

K3y2

3

K3

K: Hydraulic Conductivity


HYDRUS Package: ZoningMODFLOW model domain is divided into zones based on similarities in soil hydraulic characteristics, hydrogeology and meteorology.A HYDRUS vertical profile is assigned to each of the zones, in which the 1D Richards equation is solved.


HYDRUS - MODFLOW - Case Study

Hypothetical regional-

336 50 5070

(a) Land surface elevation (m) (b) Aquifer thickness (m)

scale ground water flow problem:

328

32226 324 3

334

332

336

330

36

334

330

332

332

890

100

120

130

1 40

50

50 5070 60

70

50

50

) L d f l ti320

2

32

316

318

330

314312

310

324320

0

60

70

110

50

150

4030 60

50

a) Land surface elevation b) depth to bedrock c) water table depth at the

beginning of the simulation

5

5

5

3 8 72

4

11

33

2

4 6

(c) Initial water table depth (m) N

EW

S2 0 2 4 6 8 10 Kilometers

g g

6

7

4

89

10

11

12

15

6

11

510

79

13

4

8

303.8 0.324.3

Legend (in m)

(a) (b) (c)

56

32 1

13145 2

12

14

1197

3334.5 18.4144.4


HYDRUS - MODFLOW - Case StudyHypothetical regional-scale ground water flow problem:MODFLOW zones

Nused to define HYDRUS soil profiles

N

EW

S

3 0 3 Kilometers

Zones

123

1112133

45678

1314151617188

910

181920


HYDRUS - MODFLOW - Case Study

Hypothetical regional-

(a) (b)

Hypothetical regionalscale ground water flow problem:

Ground water table fluxes (recharge vs discharge) as predicted by the HYDRUSpredicted by the HYDRUS package at the end of stress periods (a) 3, (b) 6 and (c) 12.

(c)

N

EW

S

RechargeDischarge

4 0 4 8 Kilometers

Discharge


HYDRUS Textbook Book


Questions and Suggestions?

Th k fThank you for your attention


Colloid-Facilitated Solute TransportMass Balance of Total ContaminantTotal Contaminant:

ik C SS SC S S w c

c c c m

mc c

c

ie ck C S

C q C S

S St

C

C qC

S St t

S D R

t t

D

c c c mcw m cc

qq S Dx x xx

RDx x

Left-hand side sums the Mass of Contaminant:- in the liquid phase- sorbed instantaneously and kinetically to the solid phase- sorbed to mobile and immobile colloids

Right-hand side considers various Mass Fluxes- dispersive and advective transport of the dissolved contaminant- dispersive and advective transport of contaminant sorbed to

bil ll idmobile colloidsand Transformation/Reaction (e.g., degradation).


HP1/2/3 for Colloid TransportHP1 Example with Cation Exchange

Identical results by HYDRUS-1D and HP1 with ka=kd=0.1 h-1

HP1: it is possible to express colloid/pathogen transport and reaction properties to depend on any variables/parameters of the chemical

HP1 with kd*= kd *(NaX/CEC)

system, e.g., pH, pe, IS, alkalinity, aqueous or exchange concentrations, etc.

jirka Šim nek hydrus (1d/2d/3d)hydrus (1d/2d/3d) 2 3 ... · surface complexation ... gibbsite...

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