US Salinity Laboratory, USDA-ARS, Riverside, CA Jack ...€¦ · Modeling Water Flow and Transport ofTransport of Particle-Like SubstancesLike Substances in ... Pesticides: aldicarb

To 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.

Modeling Water Flow and Transport of Particle Like Substances inTransport of Particle-Like Substances in

Soils and Groundwater Using the HYDRUS Software Packages

Jirka Šimůnek

Using the HYDRUS Software Packages

Jirka ŠimůnekDepartment of Environmental Sciences, University of California, Riverside, CA

Scott BradfordUS Salinity Laboratory, USDA-ARS, Riverside, CA

Jack Schijfen1 and Liping Pang2

1National Institute of Public Health and the Environment, Bilthoven, The Netherlands2Institute of Environmental Science & Research Ltd Christchurch New Zealand2Institute of Environmental Science & Research Ltd., Christchurch, New Zealand

Grazia Gargiulo and Yusong Wangand

Rien van Genuchten1 Miroslav Šejna2 and Diederik Jacques3Rien van Genuchten , Miroslav Šejna , and Diederik Jacques1Department of Mechanical Engineering, Federal University of Rio de Janeiro, Brazil

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


OUTLINE

Introduction – Background on HYDRUSg Historical Development

(models of increasing complexity)( g p y) Preferential Flow and Transport Spatial Heterogeneity Spatial Heterogeneity Effects of Chemical Conditions – HP1/2/3 Colloid-Facilitated Solute Transport Miscellaneous Other Optionsp


HYDRUS-1D

-500

0

40

60potToppotRootactTop

Cumulative FluxesProfile Information

-2500

-2000

-1500

-1000

-20

0

20actTopactRootactBot

-30000.0 0.1 0.2 0.3 0.4 0.5

Water Contents [-]

-4050 100 150 200 250 300

Time [days]

1.0

All Fluxes

200

Observation Nodes

-1 0

-0.5

0.0

0.5

-100

0

100

200

-2.0

-1.5

-1.0

50 100 150 200 250 300Time [days]

-300

-200

50 100 150 200 250 300Time [days]

Software for Simulating Water Flow and Solute Transport in One-Dimensional Variably-Saturated Soils Using Numerical Solutions


HYDRUS (2D/3D)HYDRUS (2D/3D)Software for Simulating Water Flow and Solute Transport in Two/Three-

Dimensional Variably-Saturated Soils yUsing Numerical Solutions


History of HYDRUS (2D/3D)Israel: Shlomo P. Neuman [1972] - UNSAT

U. of Arizona: Davis and Neuman [1983]Princeton University:Rien van Genuchten [1978]

DOS

Agricultural University of Wageningen:Feddes et al. [1978], SWMII - Vogel [1987]

Massachusetts Institute of Technology:Celia et al. [1990]

US Salinity Laboratory: SWMS-2DŠimůnek et al. [1992]

I t ti l G d W t M d li C t

US Salinity Laboratory: CHAIN-2DŠimůnek and van Genuchten [1994]

International Ground Water Modeling Center:HYDRUS-2D (1.0) - Šimůnek et al. [1996]

International Ground Water Modeling Center:HYDRUSHYDRUS--2D2D (2.0) - Šimůnek et al. [1999]

HYDRUS (2D/3D)HYDRUS (2D/3D)SWMS-3D - Šimůnek et al. [1995] HYDRUS (2D/3D)HYDRUS (2D/3D)Version 1 Version 1 -- 2006

HYDRUS (2D/3D) HYDRUS (2D/3D) UNSATCHEM - Šimůnek et al. [1996]

Wetland – Langergraber and Šimůnek [2006]

( )( )Version 2 (Pro) Version 2 (Pro) -- 2011

UNSATCHEM Šimůnek et al. [1996]

WindowsNew Modules: Fumigant, DualPerm,

C-Ride, HP2/3, Overland, ??


History of HYDRUS-1DSWMI [Vogel, 1990]

WORM [van Genuchten, 1987]SUMATRA [van Genuchten 1978]

DOS

SWMI_ST [Šimůnek, 1993]

CHAIN-2DŠ

[van Genuchten, 1978]

HYDRUS [Šimůnek and van Genuchten, 1994]

HYDRUS-1D, version 1.0, 2.0Š

[Kool and van Genuchten, 1990]

WindowsParticle transport in 2002[Šimůnek et al., 1998]

UNSATCHEM[Šimůnek et al., 1996] PHREEQC

[P kh t d A l 1999]HYDRUS 1D version 3 0

Particle transport in 2002

[Parkhurst and Appelo, 1999]

HP1[Jacques and Šimůnek , 2005]

HYDRUS-1D, version 3.0[Šimůnek et al., 2005]

HYDRUSHYDRUS--1D, version 4.01D, version 4.0Šimůnek et al. [2008]

[ q , ]


Agricultural Applications Precipitation Irrigation Runoff Evaporation Transpiration Root Water Uptake Capillary Rise Deep Drainage

F tili t i t Fertilizers, nutrients Pesticides Fumigants Emerging Pollutants Emerging Pollutants

(steroids and hormones, pharmaceuticals)

Colloids Pathogens Nanoparticles


Industrial Applications Industrial Pollution Municipal Pollution Landfill Covers

Observation wells

Landfill Covers Waste Repositories Radioactive Waste

Disposal Sites Remediation Brine Releases Contaminant Plumes

S f W t t

S Z

Seepage of Wastewater from Land Treatment Systems

Emerging Pollutants

Control PlanesSource Zone

g g(gasoline additives, industrial additives, personal hygiene products, flame

Colloidsp ,retardants, explosives, surfactants)

Colloids, Pathogens Nanoparticles


Environmental Applications Ecological Apps Carbon Storage and Carbon Storage and

Fluxes Heat Exchange and

FluxesFluxes Nutrient Transport Soil Respiration

Mi bi l i l Microbiological Processes

Effects of Climate ChChange

Riparian Systems Stream-Aquifer

I iHillel (2003)

Interactions


Governing EquationsVariably-Saturated Water Flow (Richards Equation)

( ) ( ) ( )1h h Sz

Kz

ht

h Solute Transport (Convection-Dispersion Equation)

s c c( ) ( ) s c cD qct t z z

( ) ( )

Heat MovementpC T T qTC C ST( )

( )

p

w wqC C ST

t z z z( )


HYDRUS – Main ProcessesWater Flow:Water Flow: Richards equation for variably-saturated water flow Various models of soil hydraulic properties, Hysteresisy p p y Sink term, accounting for water uptake by plant roots

(uncompensated and compensated; reduced due to osmotic and pressure stress) Preferential flow Isothermal and thermal liquid and vapor flow Isothermal and thermal liquid and vapor flow

Solute Transport:Solute Transport: Convective-dispersive transport in water, Diffusion in gas Linear and nonlinear reactions between the solid and liquid phases Linear and nonlinear reactions between the solid and liquid phases Zero-order production, First-order degradation Physical and chemical nonequilibrium solute transport Sink term, accounting for nutrient uptake by plant roots (active and passive)

Heat Transport:Heat Transport: Conduction and convection with flowing water (transport of latent heat)

Inverse Parameter Optimization:Inverse Parameter Optimization:Inverse Parameter Optimization:Inverse Parameter Optimization: Marquardt-Levenberg method Optimize soil hydraulic and solute transport parameters


HYDRUS – Solute Transport Transport of Single Ions or Particles (colloids, viruses, bacteria) Transport of Multiple Ions (sequential first-order decay)

Radionuclides: 238Pu -> 234U -> 230Th -> 226Ra Nitrogen: (NH2)2CO -> NH4

+ -> NO2- -> NO3

-

Pesticides: aldicarb (oxime) -> sulfone (sulfone oxime) -> Pesticides: aldicarb (oxime) -> sulfone (sulfone oxime) ->sulfoxide (sulfoxide oxime)

Chlorinated Hydrocarbons: PCE -> TCE -> c-DCE -> VC -> ethylene Pharmaceuticals Hormones: Estrogen (17bEstradiol > Estrone > Estriol) Pharmaceuticals, Hormones: Estrogen (17bEstradiol -> Estrone -> Estriol),

Testosterone Explosives: TNT (-> 4HADNT -> 4ADNT -> TAT), RDX, HMX

General BioGeoChemical Reactions (the HP1/2/3 module) Colloid-Facilitated Solute Transport (the C-Ride module) Processes in Wetlands (the CW2D and CWM1 modules) Transport/Reactions of Major Ions (the UNSATCHEM module)


HYDRUS-1DGUIGUI

Fitting of Fitting of BTC and RPBTC and RP


HYDRUS (2D/3D)


OUTLINE

Introduction – Background on HYDRUS g Historical Development

(models of increasing complexity)( g p y) Preferential Flow and Transport Spatial Heterogeneity Spatial Heterogeneity Effects of Chemical Conditions – HP1/2/3 Colloid-Facilitated Solute Transport Miscellaneous Other Optionsp


One-Site Equilibrium Sorption Modelc s c qcD

t t z z z t t z z z

Linear : s K c

Solid Phase

Liquid Phase Adsorption Isotherms:

Linear :

Freundlich :d

f

s K c

s K c

sLangmuir :

1lK cs

c

c

F - L Combined :1

dK csc

1 c1 1 dKsR

c

Retardation Factor:


Breakthrough Curves with TailingTo 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.

One-Site Kinetic Sorption Modelkc s c qcD

t t z z z Solid Liquid

ks

t t z z z Transport of Single Ions

Solid Phase

Liquid Phase

- -kd k

s K c st

– first-order mass transfer (sorption rate) [T-1]

sk

Transport of Particles(colloids, viruses, bacteria)

first order mass transfer (sorption rate) [T ]c

-k

ka d k

s k c k st

ka – attachment rate coefficient [T-1]kd – detachment rate coefficient [T-1]


One-Site Kinetic Sorption ModelThe formulation based on attachment-detachment coefficients is mathematicallySolid Liquid detachment coefficients is mathematically identical to the formulation using first-order mass transfer coefficients

Solid Phase

Liquid Phase

k ka d dk c k s K c s

k

sk

d

a d

k

k K

c

ad

d

kKk

dk


Filtration TheoryRajagopalan and Tien [1976], Logan et al. [1995]:

3(1 )k ( )2a

c

k vd

dc diameter of the sand grains [L]ti ki ffi i [ ] sticking efficiency [-]

v pore water velocity [LT-1] single-collector efficiency [-]

1/ 3 2 / 3 1/ 8 15 / 8 1.2 0.44 0.00338s Pe s Lo R s G RA N A N N A N N

The first, second, and third terms represent removal by diffusion, interception,The first, second, and third terms represent removal by diffusion, interception, and gravitational sedimentation

NPe - Peclet number [-]NR - interception number [-]N it ti b [ ]NG - gravitation number [-]NLo - accounts for London-van der Walls attractive forces [-]As - correction factor [-]


Application to Transport of ColloidsTransport of fluorescent latex colloids in columns with glass beads and Ottawa sandsColloids: dp=0.45, 1, 2, 3.2 mmSands: d50=0.7, 0.36, 0.15, 0.24 (mix), 0.26 (GB)

Bradford, S. A., S. R. Yates, M. Bettehar, and J. Šimůnek, Physical factors affecting the transport and fate of colloids in saturated porous media, Water Resources Research, 38(12), 1327, 63.1-63.12, 2002.


Two-Site Sorption Modele kc s s c qcD

Solid Liquid D

t t t z z z

Solute Transport

se

Solid Phase

qPhase

ee d

k

s f K c

s

c(1- ) - -k

k e d ks f K c st

csk

fe - fraction of exchange sites in equilibrium with the liquid phase [-]

k – first-order mass transfer (sorption rate) [T-1]e ks = s ss s sSelim et al. [1976], van Genuchten and Wagenet [1989]


Two Kinetic Sorption Sites Model

1 2k ks sc c qcD

Solid Liquid Dt t t z z z

Transport of Particles

s1k

Solid Phase

qPhase

11 1 1 1-

kk

a d ks k c k st

c2

2 2 2 2-k

ka d k

s k c k st

cs2

k

1 2k ks = s s

The two kinetic sites model can be used to describe different processes. While the first kinetic process

1 2 could be used for chemical attachment, the second kinetic process could represent physical straining.


Two Applications with Jack SchijvenDune Recharge(a field site with a source compartment, and monitoring (W) and production wells)

0

2

W1 W2 W3 W4 W5 W6Production well

PCQ414

M1

CompartmentGroundwater table

10

-8

-6

-4

-2 M2 M5 M6 M7 M8

M3

M4

-12

-10

0 10 20 30 40 50 60 70

Distance [m]

M4

MS2 and PRD1 viruses

Schijven, J., and J. Šimůnek, Kinetic modeling of

MS2 and PRD1 viruses2D one- and two-site sorption models

Schijven, J., and J. Šimůnek, Kinetic modeling of virus transport at field scale, J. of Contaminant Hydrology, 55(1-2), 113-135, 2002.


Two Applications with Jack SchijvenDeep Well InjectionA field site with injection (IW), monitoring (WP), and production wells (PW)

MS2

Schijven J and J Šimůnek Kinetic modeling of

2D one- and two-site sorption modelsHomogeneous or heterogeneous profile

Schijven, J., and J. Šimůnek, Kinetic modeling of virus transport at field scale, J. of Contaminant Hydrology, 55(1-2), 113-135, 2002.


Retention Functionsk

as k c

Time-dependent retention function [Adamczyk et al., 1994]

at

max

1 ss

max

Depth-dependent retention function [Bradford et al., 2003]

c

c

d xd


Retention Functions Time- and depth-dependent retention function [Bradford et al., 2005]

d xs

max

1 c

c

d xss d

Random sequential adsorption model [Johnson and Elimelech 1995] Random sequential adsorption model [Johnson and Elimelech, 1995]

2 3max

3

1 4 3.308 1.4069 for 0.8

1f 0 8

a a a s s

bs

max2 3

50

for 0.82

10.546

s sd b

sa bs s

max *intmax 1,

ks k k

a d ak

dk s css k c k s k c k st

Ripeningmax maxs s

* int k

a

k sk

t

kint - the particle interaction rate coefficient [T-1] [Wang et al., 2012]


Application to Bacteria Transport

Rh d h d h b kth h (A) d t ti filRhodococcus rhodochrous breakthrough curves (A) and retention profile (B) in 567 µm sand and a water saturation of 80%. Fitted curves were obtained using the Classical filtration theory (CFT) (red), Langmuirian blocking (blue) and straining (black) modelsblocking (blue), and straining (black) models.

Gargiulo et al. (JCH, 2007)


Transport of Multiple SpeciesGeneral structure of the system of solutes considered in HYDRUS

After neglecting the gas phase and simplifying:

1 1 1 11 1 1 1

c s c qc+ = D -t t z z z

- c s

After neglecting the gas phase and simplifying:

2 2 2 21 1 12 2 2 2

c s c qc+ = D - c st t

sz

cz z


Transport of E. coli [Bradford et al., 2006]Hypothesis: When a critical value of Scrit is reached, E. coli can be released into the aqueous phase as an aggregated species

Species 1: mono-dispersed E. coli

1 1 1 1kc s c qcD

111 1 21 1 1

kk

a pd

Dt t z z zs k kc k st

F

1max ,0kp ritc

tF s s

Species 2: aggregated E. coli

122 2 2 2

k

pc s c qc k FDt t z z z

p gg g

22 2 2 2 2

kk

a ds k c k st


Transport of E. coli [Bradford et al. 2006]Non-monotonic deposition profiles:

Effluent concentration curves (left) and deposition profiles (right) for E. coliin the 240 and 150 mm Ottawa sands.

Attach - attachment and detachmentAttach attachment and detachment2 Species - straining and both mono-dispersed and aggregated E. coli


OUTLINE


(models of increasing com) ( g ) Preferential Flow and Transport Spatial Heterogeneity Spatial Heterogeneity Effects of Chemical Conditions – HP1/2/3 Colloid-Facilitated Solute Transport Miscellaneous Other Optionsp


Preferential Flow and TransportFractured Rock Macroporous Soil

Heterogeneous S di tSediments

Th D lP M d lThe DualPerm Module


Preferential Flow and Transport ApproachesApproaches commonly used in Soil Physics and Subsurface Hydrology assume that there are two pore systems:

Dual-Porosity Models – while water in the macropore domain is mobile, water in the micropore domain is immobile; dissolved solutes move into and out of immobileimmobile; dissolved solutes move into and out of immobile domain by molecular diffusion (e.g., van Genuchten and Wierenga, 1976)

Dual-Permeability Models – while water is mobile in both domains, it moves slower in the micropores and faster in the macropores (e g Gerke and van Genuchten 1992)the macropores (e.g., Gerke and van Genuchten, 1992).

Alternative Terms:Matrix – FractureMatrix FractureMicropores – MacroporesIntra-porosity – Inter-porosity


Dual-Porosity Model (with Equilibrium Sorption)(with Equilibrium Sorption)

Solute Transport [van Genuchten and Wierenga, 1976]Immob. Mob.

im momo mo mo mo

mo mo moc s c+ f = D -t t z z

cim cmo

sime smo

e( )mo mo

ph mo im moq c c c -

zc s

1 2

(1 ) ( )im im immo ph mo im im

mo d mo im d im

c s+ f = c c -t t

s K c s K c

mo ime e

=

s s s

fmo – fraction of exchange sites in contact with the mobile region [-]

mass transfer between mobile andmo ims s s ph – mass transfer between mobile and immobile regions (physical process) [T-1]


Dual-Porosity Model (with Equilibrium and Kinetic Sorption)

Solute Transport[Šimůnek et al., 2008]

e

Immob. Mob.

(with Equilibrium and Kinetic Sorption)

im mosi

e

smoe

emo mo mo mo

mo mo moc s c+ f = D -t t z z

q c

cim cmo smok

sim ,( )

(1 ) ( )

k kmo momo ph mo im ch mo e mo

im im immo ph mo im im

q c - c c s sz

c s+ f = c c -t t

, ,

mo ph mo im im

kk kmo

mo ch mo e mo mo k

k

ft t

sf = s s -t

mo im= , (1 )e k

mo em d mo mo e em d mos f K c s f K c mo ime k emo mo ims s s s

fmo – fraction of exchange sites in contact with the mobile region [-]f f ti f h it i bil i i ilib i ith th li id h [ ]fem – fraction of exchange sites in mobile region in equilibrium with the liquid phase [-]ph – mass transfer between mobile and immobile regions (physical process) [T-1]ch– first-order mass transfer (sorption rate; chemical process) [T-1]


Dual-Porosity Model (with Equilibrium and Kinetic Sorption and Size Exclusion)

Particle Transport with Size Exclusion

e

Immob. Mob.ec s c

( q p )

im mosi

e

smoe

,( ) k kch mo e mo

mo mo mo momo mo mo

mo momo ph mo im s s

c s c+ f = D -t t z z

q c - c cz

cim cmo smok

sim ,

(1 ) ( )

p

k

im im immo ph mo im im

c s+ f = c c

z

-t t

, ,

, (1 )

kk kmo

mo ch mo e mo mo k

e kmo em d mo mo e em d mo

sf = s s -t

s f K c s f K c

mo im= mo ime km o

eo mm is s s s

fmo – fraction of exchange sites in contact with the mobile region [-]f f ti f h it i bil i i ilib i ith th li id h [ ]fem – fraction of exchange sites in mobile region in equilibrium with the liquid phase [-]ph – mass transfer between mobile and immobile regions (physical process) [T-1]ch– first-order mass transfer (sorption rate; chemical process) [T-1]


Dual-Porosity Model (with Equilibrium and Kinetic Sorption and Size Exclusion)

Particle Transport with Size Exclusion

e

Immob. Mob.

( q p )

i

mo

smoe

emo mo mo mo

mo mo mo

k kmo mo

c s c+ f = D -t t z z

q c s s

imcmo smo

k

,

, ,

mo ch mo e mo

kk kmo

mo ch mo e mo mo k

- s sz

sf = s s -t

, (1 )e kmo em d mo mo e em d mo

ts f K c s f K c

mo im= mo ime kmo mos s s

f fraction of exchange sites in contact with the mobile region [ ]fmo – fraction of exchange sites in contact with the mobile region [-]fem – fraction of exchange sites in mobile region in equilibrium with the liquid phase [-]ph – mass transfer between mobile and immobile regions (physical process) [T-1]


Dual-Permeability Model (with Equilibrium Sorption)

Solute Transport[Gerke and van Genuchten, 1992]

Slow Fast

(with Equilibrium Sorption)

M Fs e sf

e

1

1M F f m

e ef m

w w =

s sw w s

cm cf

sm sf w – the ratio of the volumes of the macropore/fracture domain and the total soil system

mass transfer between fracture and

ef f f f f sc s c qc

+ = D

dp – mass transfer between fracture and matrix domains (physical process) [T-1]

f f f f f sf f f

em m m m m s

+ = D - -t t z z z w

c s c qc+ = D - -

1

(1 ) ( ) *dp

m m m

s m f m w

+ Dt t z z z w

= w c c c


Dual-Permeability Model (with Two Kinetic and Two Equil. Sorption Sites)

Solute Transport [Šimůnek et al., 2008]

(with Two Kinetic and Two Equil. Sorption Sites)

s e sfe

Slow Fast 1M F f m = w w

M Fsm sf

1M F f m

e k e kf f m ms w s s w s s

kscm cf sf

ksmk ,, (1 - ) - -

(1- ) - -

f kf f df f f f k

kkm

d

ch f

h k

s f K c s

ts f K c s

ef f f f f s

f f f f

c s c qc+ = D - -

,, (1 )m m dm mch m m m k f K c st

1

f f f f

em m m m m s

m m m m

t t z z z w

c s c qc+ = D - -t t

1

(1 ) ( ) *

m m m m

s m wdp f m

t t z z z w= w c c c


PorePore--Scale Flow Field Scale Flow Field Navier Stokes and continuity equations Incompressible fluid and negligible inertial terms

Rolling of particles into stagnant regions


Colloid Transport in Dual-Permeability Media

Bradford et al. [2009] Hypothesis: Colloids colliding with solid surfaces in fast g

regions of the pore space experience different hydrodynamic forces than colloids in slow regions.

The higher hydrodynamic forces in the fast The higher hydrodynamic forces in the fast region act to remove colloids from the solid surface, thus causing the fast region to be associated with lower rates of colloid

11 1 1 1 1

12 1-1a d

s k c k st

k sw

retention. Colloid exchange occurs between the two

regions in the aqueous phase. Colloid exchange may also occur on the solid

22 2 2 2 2

12 1

(1 ) ( )

1

a d

ts k c k st

=

wk

cw

w c

s

Colloid exchange may also occur on the solidphase from fast to slow regions due to either rolling or sliding of colloids on the solid surface.

1 2 1(1 ) ( )dps cw c

k12 – transfer of colloids from solid phase region 1 to 2 [T-1]dp – colloid exchange between liquids in regions 1 to 2 [T-1]



Sensitivity to dp Sensitivity to k12 Application to column data

3 m colloids q=0 1 cm/min IS=6 mM colloid exchange between liquid regions 1 to 2 [T-1]

Bradford et al. [2009]

3 m colloids, q=0.1 cm/min, IS=6 mM, pH=10, and d50=360, 240, and 150 mm.

dp – colloid exchange between liquid regions 1 to 2 [T-1]k12 – transfer of colloids from solid phase region 1 to 2 [T-1]



Bradford et al. [2011] Hypothesis: Colloids are transported through the bulk

aqueous phase by advection and dispersion q p y pin Region 1.

Region 2 is associated with the zone of colloid interaction with the SWI. The thickness of this region is very smallthickness of this region is very small. Colloids may be transported by advection and dispersion, but with much lower velocity than in Region 1.

1 1 1 1 11 1 s

c c q cDt z z z

Mass transfer of colloids to and from regions 1 to 2 is quantified using first-order kinetic expressions (k12; (1-)k21).

Colloids in Region 2 interacts with SWI

1 12 1 2 21 2

2 2 2 22 2

2

1

sc c q cs Dt t z z

= k c k cz

Colloids in Region 2 interacts with SWI (kinetic retention and release, k2s and kd). Immobilized colloids on the solid phase may fill up retention locations over time

1 12 1 2 21 2

2 2 2

1s

s s d c i

k c k c

k c k s fst

s

(blocking, ).Bradford et al. [2011] provide initial estimates of various model parameters.


Application to the Transport of E. coliNon-monotonic deposition profiles [Bradford et al. 2006, 2011]:

Effluent concentration curves (left) and deposition profiles (right) for E. coliin the Ottawa sand (q =0 1 cm/min; d =150 mm; r =250 nm)in the Ottawa sand (qT=0.1 cm/min; d50=150 mm; rc=250 nm).

• Fitted values of , smax, k2s, and k21., max, 2s, 21

• Nonmonotonic profile that slowly move with time reflect a decrease in the rates of release (k21) and immobilization (k2s)


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


OUTLINE


(models of increasing complexity)(models of increasing complexity) Preferential Flow and Transport S ti l H t it Spatial Heterogeneity Effects of Chemical Conditions – HP1/2/3 Colloid-Facilitated Solute Transport Miscellaneous Other Options Miscellaneous Other Options


Spatial Heterogeneity

Deterministic Stochastic

Water Contents

Explicit definition of material

Conductivities

Randomly generated fields of Explicit definition of material layers various parameters, such as scaling

factors (for the pressure heads, water contents and hydraulic conductivities)


Stochastic Spatial HeterogeneityHYDRUS: The spatial variability of hydraulic properties can be approximated by means of a set of linear scaling transformations, which relate the individual soil hydraulic characteristics [(h) and K(h)] to reference characteristics [*(h*) and K*(h*)]:[ ( ) ( )]

* *

* * *

( ) ( )

( ) [ ( ) - ]r

KK h K h h h

*

( ) [ ( ) ]rr

h

h h

h h

HYDRUS GUI can generate random fields for K, h, and .- Normally or log-normally distributed- Correlation lengths in x and z directiong z- Miller-Miller geometrical similitude (aK=ah

-2)


Transport in Heterogeneous SoilsMiller-Miller Similitude: generate scaling factors for pressure heads (ah) and calculate scaling factors for hydraulic conductivities (aK=ah

-2)St d d D i ti f l 10( ) 0 5Standard Deviation of log10(ah) = 0.5Correlation length in the horizontal direction = 50 (left) and 10 (right) cmCorrelation length in the vertical direction = 10 (left) and 50 (right) cm

Horizontal Layering Vertical Preferential Pathways


Transport in Heterogeneous SoilsMiller-Miller Similitude: generate scaling factors for pressure heads (ah) and calculate scaling factors for hydraulic conductivities (aK=ah

-2)Standard Deviation of log10(a ) = 0 5Standard Deviation of log10(ah) = 0.5Correlation length in the horizontal direction = 20 cmCorrelation length in the vertical direction = 50 cm

0.00 0.200.02 0.04 0.06 0.08 0.10 0.12 0.14 0.16 0.180.33 0.430.340.350.360.370.380.390.400.410.42 0.0 2.50.5 1.0 1.5 2.0

Stochastic Conductivity Field

Water Content Field

Velocity Field Concentration FieldConductivity Field Field Field

I II III


Column Studies with Artificial Macropore and Different Solution Chemistry Conditionsy

Yusong Wang (PhD student) (submitted to WRR):Homogeneous columns (fine/coarse sand, 120/710 m; L=13 cm, r=4.8 cm)Columns (L=20 cm r=13 2 cm) with an artificial macropore (r= 1 14 cm)Columns (L=20 cm, r=13.2 cm) with an artificial macropore (r= 1.14 cm)Saturated flowBromide, microorganisms E.coli D21g (1.84 m) and coliphage X174 (27 nm) Ionic Strength IS=0, 1, 5, 20, and 100 mM Ionic Strength IS 0, 1, 5, 20, and 100 mM

Photo of a heterogeneous soil column with a lens in the middle and simulated flow field.



Homogeneous Columns:

Measured and fitted Br breakthrough curves

Measured and fitted breakthrough curves and retention profiles of E.coliYusong Wang et al. (submitted to WRR)



Heterogeneous Columns:

Measured and predictedBr breakthrough curves

Measured and predicted breakthrough curves and retention profiles of E.coli and X174

Yusong Wang et al. (submitted to WRR)


OUTLINE

Introduction – Background on HYDRUS g Historical Development

(models of increasing complexity)(models of increasing complexity) Preferential Flow

S ti l H t it Spatial Heterogeneity Effects of Chemical Conditions – HP1/2/3 Colloid-Facilitated Solute Transport Miscellaneous Other Options Miscellaneous Other Options


Transients in Solution IS


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 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/dissolution Chemical kinetics 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 GUI for HP1/2/3Four text editors to define the geochemical modelgeochemical model


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.


HP1/2/3 for Colloid TransportAdditions to Thermodynamic Database Definition of Solution Compositions

Geochemical Model


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.


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


OUTLINE

Introduction – Background on HYDRUS Introduction Background on HYDRUS Historical Development

(models of increasing complexity)(models of increasing complexity) Preferential Flow Spatial Heterogeneity Effects of Chemical Conditions – HP1/2/3 Colloid-Facilitated Solute Transport (C-Ride) Miscellaneous Other Options Miscellaneous Other Options


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 colloids. g

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

d th t i tand other contaminants.


HYDRUS + add-on Module C-Ride

HYDRUSHYDRUS and HYDRUS (2D/3D) HYDRUS (2D/3D) - variably saturated water flow- heat transport

root water uptake- root water uptake- solute transport

CC--RideRide (Šimůnek et al 2006 2012) CC--RideRide (Šimůnek et al., 2006, 2012) - Particle Transport

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

- Colloid-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-Water Interface Colloids, cAir

kacakdca

aca

Mobile Colloids, Cc

kWaterkac

kdckstr

Strained Colloids, Scstr Attached Colloids, Sc

att

sstr s

SolidSolid


Colloid-Facilitated Solute TransportAir

g

Contaminant sorbed to colloids at air-water interface, Sac

kacakdca

mContaminant sorbed to bil ll id S

kaac kdac

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 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).


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.


Bacteria-Facilitated Cadmium TransportColumn Experiments [Pang et al., 2005; Pang and Šimůnek, 2006] Column: 18 cm long and 10 cm

internal diameter.internal diameter. Bulk density = 1.9 g/cm3

Effective porosity = 0.27 Pore-water velocity = 22 m/d 5 PV of a solution containing Cd 5 PV of a solution containing Cd

of about 4 mg/L and bromide (Br) of about 2 mg/L before injection of bacteria

The Bacillus subtilis spores were then introduced to the columnthen introduced to the column with Cd and Br for next 3.4 PV

Column was then flushed with tap water (no bacteria, Cd, or Br)

B subtilis C0 = 5 6 x 107 cfu/ml pH = 7 0

0.2

0.3

0.4

0.6

0.8

1.0

1.2

Cd C

/C0

C/C 0

B. subtilis C0 = 5.6 x 10 cfu/ml, pH = 7.0

BrB. subtilisTotal CdFiltered Cd

0.0

0.1

0.0

0.2

0.4

0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0

Hours


OUTLINE

Introduction – Background on HYDRUS Historical Development

(models of increasing complexity) Preferential Flow Spatial Heterogeneity Effects of Chemical Conditions – HP1/2/3 Colloid-Facilitated Solute Transportp Miscellaneous Other Options

(e.g., parallel computing, other HYDRUS ( g , p p g,modules, HYDRUS web)


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)


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

(hydrological + biogeochemical processes) HYDRUS + C-Ride

(colloid-facilitated solute transport) HYDRUS + DualPerm

(preferential water flow and solute transport) HYDRUS + W tl d (CW2D/CWM1) HYDRUS + Wetland (CW2D/CWM1)

(processes in constructed wetlands) HYDRUS + UNSATCHEM HYDRUS + UNSATCHEM

(hydrological + CO2 + geochemical processes) HYDRUS + MODFLOW HYDRUS + MODFLOW

(hydrological processes at the 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.


Over 3 thousand downloads in 2008, over 5 thousand in 2009, and over 10 thousand Over 3 thousand downloads in 2008, over 5 thousand in 2009, and over 10 thousand downloads annually in 2010 and after; over 13 thousand registered members.downloads annually in 2010 and after; over 13 thousand registered members.

http://www.pc-progress.com/en/Default.aspx



HYDRUS TutorialsTo 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.

Public Library of HYDRUS-1D Projects

Examples demonstrating the use of HYDRUS-1D to simulate:B t i t t f b t i i il (f G i l t l 2007 2008)Bacteria transport of bacteria in soils (from Gargiulo et al., 2007, 2008)CFTr colloid-facilitated solute transport (Šimůnek et al., 2006)Centrifuge flow and transport in centrifuge (Šimůnek and Nimmo, 2005)


Public Library of HYDRUS (2D/3D) Projects


HYDRUS Discussion Forums


HYDRUS Web Site: References

Over one thousand applications of HYDRUSOver one thousand applications of HYDRUS--1D and HYDRUS (2D/3D) published in 1D and HYDRUS (2D/3D) published in peerpeer--reviewed journal articles, and many more unpublished. reviewed journal articles, and many more unpublished.


Questions and Suggestions?

Th k fThank you for your attention

Documents

US Salinity Laboratory, USDA-ARS, Riverside, CA Jack ...€¦ · Modeling Water Flow and Transport ofTransport of Particle-Like SubstancesLike Substances in ... Pesticides: aldicarb