Beruflich Dokumente
Kultur Dokumente
Lecture 2: The HYDRUS-1D software for simulating one-dimensional variablysaturated water flow and solute transport.
33
Computer Session 1: HYDRUS-1D: Infiltration of water into a one-dimensional soil
profile.
37
Lecture 3: On the characterization and measurement of the hydraulic properties of
unsaturated porous media.
43
Lecture 4: Application of the finite element method to variably-saturated water flow and
solute transport.
59
Computer Session 2: HYDRUS-1D: Water flow and solute transport in a layered soil
profile.
65
Lecture 5: Inverse modeling.
77
89
Lecture 6a: Application of the finite element method to 2D variably-saturated water flow
and solute transport.
95
Lecture 6b: HYDRUS (2D/3D) software for simulating two- and three-dimensional
variably-saturated water flow and solute transport.
99
Computer Session 4: HYDRUS (2D/3D): Subsurface line source.
109
119
143
155
161
195
References
207
Dr. van Genuchten is a recipient of the Soil Science Society of Americas Don
and Betty Kirkham Soil Physics Award, and fellow of the Soil Science Society
of America, American Society of Agronomy, American Geophysical Union
and American Association for the Advancement of Sciences. Founding Editor
of the Vadose Zone Journal. Currently with the University of Rio de Janeiro,
Brazil.
of Mechanical Engineering
Federal University of Rio de Janeiro, Brazil
2Department
of Environmental Sciences
University of California, Riverside, CA
1Department
X HYDRUS 2D/3D - Software package for simulating water, heat, and solute
X
X
Contents - 3
X
X
X
X
X
X
X
X
X
Contents - 1
of Environmental Sciences
University of California, Riverside, CA
1Department
Windows
Contents - 2
Source Zone
Control Planes
Observation wells
X
X
X
X
X
Hillel (2003)
Fluxes
Heat Exchange and
Fluxes
Nutrient Transport
Soil Respiration
Microbiological
Processes
Effects of Climate
Change
Riparian Systems
Stream-Aquifer
Interactions
( s ) ( c )
c
+
= D qc
t
t
z
z
Heat Movement
C p ( )T
T
qT
= ( )
Cw
C w ST
t
z
z
z
= K ( h) K ( h) S
t z
z
Industrial Pollution
Municipal Pollution
Landfill Covers
Waste Repositories
Radioactive Waste
Disposal Sites
Remediation
Brine Releases
Contaminant
Plumes
Seepage of
Wastewater from
Land Treatment
Systems
X Ecological Apps
X Carbon Storage and
X
X
X
X
X
X
X
X
Governing Equations
Precipitation
Irrigation
Runoff
Evaporation
Transpiration
Root Water Uptake
Capillary Rise
Deep Drainage
Fertigation
Pesticides
Fumigants
Colloids
Pathogens
Environmental
Applications
X
X
X
X
X
X
X
X
X
X
X
X
X
Agricultural
Applications
http://www.pc-progress.com/en/Default.aspx
imnek, J., M. ejna, and M. Th. van Genuchten, The HYDRUS Software
Package for Simulating TwoTwo- and ThreeThree-Dimensional Movement of Water,
Heat, and Multiple Solutes in Variably-Saturated Media, User Manual,
Manual
Version 1.0, PC Progress, Prague, Czech Republic, pp. 161, 2007.
imnek, J., M. Th. van Genuchten, and M. ejna, The HYDRUS Software
Package for Simulating TwoTwo- and ThreeThree-Dimensional Movement of Water,
Heat, and Multiple Solutes in Variably-Saturated Media, Technical Manual,
Manual
Version 1.0, PC Progress, Prague, Czech Republic, pp. 241, 2007.
imnek, J., M. ejna, H. Saito, M. Sakai, and M. Th. van Genuchten, The
HYDRUSHYDRUS-1D Software Package for Simulating the OneOne-Dimensional
Movement of Water, Heat, and Multiple Solutes in Variably-Saturated Media,
Version 4.0, HYDRUS Software Series 1, Department of Environmental
Sciences, University of California Riverside, Riverside, CA, pp. 315, 2008.
Inverse Optimization
Equation Solvers
Root Uptake
Pedotransfer Functions
HYDRUS - References
Heat Transport
Solute Transport
Water Flow
gaseous phase
Nonlinear nonequilibrium reactions between the solid and liquid phases
Linear equilibrium reactions between the liquid and gaseous phases
Zero-order production
First-order degradation reactions
Physical nonequilibrium solute transport
USSL - SWMS-3D
imnek et al. [1995]
USSL - CHAIN-2D
imnek and van Genuchten [1994]
MIT:
Celia et al. [1990]
Princeton U.:
van Genuchten [1978]
USSL - SWMS-2D
imnek et al. [1992]
X
X
X
X
X
Solute Transport:
Heat Transport:
X
X
X
X
Water Flow:
Net Inward
Force
Vapor Molecules
Water Molecules
Liquid surface
Liquid
Solid
Gas
Contact Angle
Surface Tension
Neuman, S. P., Finite element computer programs for flow in saturated-unsaturated porous media,
Second Annual Report, Part 3, Project No. A10-SWC-77, 87 p. Hydraulic Engineering Lab.,
Technion, Haifa, Israel, 1972.
Davis, L. A., and S. P. Neuman, Documentation and user's guide: UNSAT2 - Variably saturated
flow model, Final Report, WWL/TM-1791-1, Water, Waste & Land, Inc., Ft. Collins, Colorado,
1983.
van Genuchten, Mass transport in saturated-unsaturated media: One-dimensional solution,
Research Rep. No. 78-WR-11, Water Resources Program, Princeton Univ., Princeton, NJ, 1978.
Celia, M. A., and E. T. Bouloutas, R. L. Zarba, A general mass-conservative numerical solution
for the unsaturated flow equation, Water Resour. Res., 26(7), 1483-1496, 1990.
Vogel, T., SWMII - Numerical model of two-dimensional flow in a variably saturated porous
medium, Research Report No. 87, Dept. of Hydraulics and Catchment Hydrology, Agricultural
Univ., Wageningen, The Netherlands, 1987.
imnek, J., T. Vogel, and M. Th. van Genuchten, The SWMS_2D code for simulating water
flow and solute transport in two-dimensional variably saturated media, Version 1.1. Research
Report No. 126, 169 p., U.S. Salinity Laboratory, USDA, ARS, Riverside, California, 1992.
imnek, J., and M. Th. van Genuchten, The CHAIN_2D code for simulating two-dimensional
movement of water flow, heat, and multiple solutes in variably-saturated porous media, Version
1.1, Research Report No 136, U.S. Salinity Laboratory, USDA, ARS, Riverside, California,
205pp., 1994.
imnek, J., K. Huang, and M. Th. van Genuchten, The SWMS_3D code for simulating water
flow and solute transport in three-dimensional variably saturated media. Version 1.0, Research
Report No. 139, U.S. Salinity Laboratory, USDA, ARS, Riverside, California, 155 pp., 1995.
2 cos
gR
100
200
300
400
500
0.1
0.3
0.2
Loam
Sand
Clay
Retention Curve
g gravitational acceleration
R capillary radius
H capillary rise
surface tension
contact angle
bulk density of water
H=
Laplace Equation:
0.4
0.5
Capillary Rise
( P + z )
dH
= Ks
L
dz
(h + z )
dH
= K (h)
L
dz
H - sum of the matric (h) and gravitational (z) head
q = K (h )
q = Ks
Retention Curve
100
200
300
400
0.1
0.3
0.2
Loam
Sand
Clay
0.5
-10
-8
-6
-4
-2
0.1
0.2
0.3
0.4
Clay
Sand
Loam
0.5
500
0.4
A h
+ KizA S ( h )
K ( h ) Kij
x j
(h )
=
t
xi
h
K
z
t
S
(h)
h
= K ( h) + K ( h) S ( h)
t
z
z
(h)
q
= S ( h)
t
z
9
7
10
Se =
Se =
h < -1/
h -1/
n 11/ n
Se =
r
s r
ln ( h / h0 )
1
erfc
2
2
(1 + h )
| h |- n
Se =
1
X Kosugi [1996]:
Retention Curve
Clay
Sand
Loam
Se =
r
s r
1
ln ( h / h0 )
K (h) = K s Sel erfc
+
2
2
m
K ( h ) = K s Sel 1 (1 Se1/ m )
K ( h ) = K s Se2 / n + l + 2
(Mualem [1976])
X Kosugi [1996]:
(Mualem [1976])
-10
-8
-6
-4
-2
11
ref, T
New functions:
href, hT
ref, T
Kref, KT
ref, T
ref T
K = K K ref
T ref ref
T
h = h href
ref ref
KT =
hT =
Old functions:
12
w 2 d
Se ( h) = [1 + | d h| ] m
Se ( h) = [1 + | w h| ] m
velocities
X Osmotic gradients in the soil water potential are
negligible
X Fluid density is independent of solute
concentration
X Matrix and fluid compressibilities are relatively
small
for z = 0 or
z=L
for z = 0 or
h
=1
z
for z = L
h
- K + 1 = q0 ( z , t )
z
z=L
h( z, t ) = h0 ( z, t )
functions
X Lack of accurate and cheap methods for
measuring the hydraulic properties
X Extreme heterogeneity of the subsurface
X Inconsistencies between scale at which the
hydraulic and solute transport parameters
are measured, and the scale at which the
models are being applied
10
13
0.025
0.05
Time [days]
0.075
0.1
-55
0.00
-50
-45
-40
-35
-30
-25
-20
0.05
Time [days]
0.10
0.15
X
X
X
X
X
X
X
0.20
hA h hS
-100
-80
-60
-40
-20
Ponding
h
-K
-K E
x
1D soil profile
Lt
b
Sp
S
Tp
Ta
E
P
Drainage
Impermeable layer
Groundwater table
Soil surface
h4
h3 low
h3 high
b(x,z)
Tp = 1 mm d-1
Tp = 5 mm d-1
h2
h1
S p ( z,t ) = b( z )Tp
Tile drain
X Tile drains
11
14
p2
py
p
z z * z + r x* x
Xm
Zm
z
x
b ( x, z ) = 1
1
Xm
Zm
x
y
z X m x x + Ym
b ( x, y , z ) = 1
1 1
e
X m Ym Z m
y* y +
pz *
z z
Zm
h
h
1+
1 +
h
50
h 50
p1
h + h
1+
h50
1
h
hf
h50
h50
p1, p2
(h, h ) =
(h, h ) =
LR
L0
Lm
f
r
LR
L0
L0 + ( Lm L0 )e rt
rooting depth [L]
initial rooting depth [L]
maximum rooting depth [L]
root growth coefficient (Verhulst-Pearl logistic function)
growth rate [T-1]
f (t ) =
LR (t ) = Lm f (t )
Root Growth
Sp
S
Tp
Ta
LR
Ta = S (h, z ) dz = Tp a ( h, z ) b( z ) dz
LR
Tp = S p (h, z ) dz
Transpiration Rates
12
15
X Explosives: TNT (-> 4HADNT -> 4ADNT -> TAT), RDX HMX
X Chlorinated Hydrocarbons: PCE -> TCE -> c-DCE -> VC -> ethylene
X Pesticides: aldicarb (oxime) -> sulfone (sulfone oxime) -> sulfoxide (sulfoxide
oxime)
D
q
c
s
( c ) ( s )
c
+
= D qc
t
t
z
z
13
16
k (2, ns )
for ( x, z ) D
c
ni + qi ni c = qi ni c0
x j
for ( x, z ) C
c
Dij
ni = 0
x j
for ( x, z ) N
- Dij
c( x, z, t ) = c0 ( x, z, t )
c, s, g
w, s, g
'
'
s,k
1 sk 1 - g,k 1ag k 1 + w ,k + s ,k + g ,k a Scr ,k
ck sk ag k
c
g qck
+
+
= Dkw k + aDkg k t
t
t
z
z z
z z
'
-( w,k + w' ,k ) ck - ( s ,k + s' ,k ) sk - ( g ,k + g' ,k )ag k + w,k
1 ck 1 +
( c ) ( s )
c
+
= D qc
t
t
z
z
7/3
s2
s - saturated water content [-]
D = | q |+ Dd
Bear [1972]:
qi
14
17
|q|
q j qi
+ Dd ij
qx2
q2
+ DT z + Dd
|q|
|q|
Dzz = DL
qz2
q2
+ DT x + Dd
|q|
|q|
qq
Dxz = ( DL - DT ) x z
|q|
Dxx = DL
Dij = DT | q | ij + ( DL - DT )
Bear [1972]:
Kd
R
s
c
R = 1+
Kd
R c
c
=
qi c +
Dij
t
xi
x j
s = Kd c
X Linear Adsorption
Convection-Dispersion Equation
15
18
ks , , empirical constants
ksc
s=
1 + c
c
2c
c
R = D 2 v
t
z
z
2
c
c
c
= DR 2 vR
t
z
z
R c
c
=
qi c +
Dij
t
xi
x j
Convection-Dispersion Equation
k3
k1c
1 + k2c
Temkin
RT
ln( k2 c)
k1
X
X
X
X
X
X
X
modified Kielland
s
c
=
sT [ c + k1 ( cT c )exp{ k2 ( cT 2 c )}]
s = k1c exp(-2k2 s)
s=
Barry [1992]
Bache and Williams [1971]
Barry
s = k1 c - k3
k2
k1c
1+ k2c + k3 c
Gunary [191970]
s=
Sips [1950]
Langmuir
Freundlich-Langmuir
Double Langmuir
Langmuir [1918]
Freundlich
Extended Freundlich
Linear
Fitter-Sutton
c k2 /k3
Reference
Model
Gunary
s = k1 c
s=
k1 c
1 + k 2 c k3
k1c
kc
s=
+ 3
1 + k2 c 1 + k 4 c
s=
s = k1 c k2
Equation
s = k1c + k2
16
19
s k
= [(1 - f ) K d c - s k ] - s ,k s k
t
c
( + f K d )c = ( D - qc ) t
z
z
[(1 - f ) K d c - s k ] - lc - f K d s,ec
Linear sorption:
s
= exp(k2 s){k1c exp(-2k2 s) - s}
t
s
= ck1 sk2
t
FreundlichLangmuir
k c k3
s
= 1 k - s
3
t
1+k2 c
Langmuir
kc
s
= 1 - s
t
1+k2c
Reference
Lapidus and Amundson [1952]
Oddson et al. [1970]
Hornsby and Davidson [1973]
van Genuchten et al. [1974]
Hendricks [1972]
s s
s
= ( sT - s)sinh k1 T
t
sT si
Freundlich
Model
Linear
s
= (k1 c k2 - s)
t
s
= (k1c + k2 - s)
t
Equation
s e
s
= f
t
t
Solid
Water
Air
aca
Scstr
kac
kdc
kdca
Mobile Colloids, Cc
Strained Colloids,
sstr
kstr
kaca
sk
kc
= (1 - f ) s - s k - s s k + (1 - f ) s
1 + c
t
se
sk
s = se + sk
17
20
d c + x x0
dc
smax s
s
= 1
smax
smax
- straining [T-1]
- deposition (attachment) coefficient [T-1]
- entrainment (detachment) coefficient [T-1]
- reduction of attachment coefficient due to blockage of sorption sites
[im + (1 - f ) kd ]
cim
= ( cm - cim ) - [ im w,im + (1 - f ) kd s ,im ]cim
t
c
( m + f kd ) cm = m Dm m - qcm - (cm - cim ) - ( m w,m + f kd ,ms )cm
t
z
z
kstr
ka
kd
str =
s
2 = kstr str c
t
s
1 = ka t c kd s1
t
t =
Straining
Attachment/Detachment
c
s1
s2
2c
c
+
+
= D 2 v
t
t
t
x
x
X
X
X
X
X
- Nonlinear Sorption
- Chemical Nonequilibrium
- Physical Nonequilibrium
Heat Transport
Pedotransfer Functions (hydraulic properties)
Parameter Estimation
Interactive Graphics-Based Interface
HYDRUS (2D/3D) and Additional Modules
18
21
(KHRTA)-1
ar, aT
E (T A - TrA )
aT = ar exp
A A
RT Tr
Most of the diffusion (Dw, Dg), distribution (ks, kg), and reaction
rate (w, s , g , w', s', g', w , s , and g) coefficients are
strongly temperature dependent. HYDRUS assumes that this
dependency can be expressed by an Arrhenius equation
[Stumm and Morgan, 1981].
kg
KH
R
TA
g = kgc
c
2c
c
= DijE
- qiE
t
xi x j
xi
w
a
K d ak g c w
a 2 c qi + qi k g c
a
+
+
=
D
+
D
k
1
ij
g
t ij
xi x j
xi
g = kg c
( s ) ( c ) ( ag )
g
w c
+
+
=
+ aDija
- qiwc - qia g +
Dij
t
t
t
xi
x j
x j
Volatilization
19
22
volumetric fraction
n, o, g, w subscripts representing solid phase, organic matter, gaseous
phase, and liquid phase, respectively.
C ( ) = Cn n +Coo +Cw + C g a
de Vries [1963]:
ij()
apparent thermal conductivity of the soil
C(), Cw volumetric heat capacities of the porous medium and the
T
T
T
C ( )
=
ij ( )
- Cw qi
t xi
x j
xi
Sophocleous [1979]:
qi q j
+ 0 ( ) ij
empirical parameters
b1, b2, b3
0 ( ) = b1 + b2 w + b3 w0.5
respectively
ij ( ) = T Cw | q | ij + (L - T )Cw
Thermal Conductivity
20
23
Textural Class
Sand, Silt, Clay %
Same + Bulk Density
SSCBD + at 33 kPa
Same + at 1500 kPa
TXT
SSC
SSCBD
SSCBD + 33
SSCBD + 33 + 1500
0.053
0.049
0.039
0.061
0.050
0.065
0.063
0.079
0.090
0.117
0.111
0.098
[L3L-3]
0.375
0.390
0.387
0.399
0.489
0.439
0.384
0.442
0.482
0.385
0.481
0.459
[L3L-3 ]
0.035
0.035
0.027
0.011
0.007
0.005
0.021
0.016
0.008
0.033
0.016
0.015
[cm-1]
3.18
1.75
1.45
1.47
1.68
1.66
1.33
1.41
1.52
1.21
1.32
1.25
n
[-]
643.
105.
38.2
12.0
43.7
18.3
13.2
8.18
11.1
11.4
9.61
14.8
Ks
[cm d-1]
Soil hydraulic parameters for the analytical functions of van Genuchten (1980) for the
twelve textural classes of the USDA textural triangle obtained with the Rosetta light
program (Schaap et al., 2001).
Sand
Loamy Sand
Sandy Loam
Loam
Silt
Silty Loam
Sandy Clay Loam
Clay Loam
Silty Clay Loam
Sandy Clay
Silty Clay
Clay
Textural class
Input Data
Model
X
X
X
X
X
- Nonlinear Sorption
- Chemical Nonequilibrium
- Physical Nonequilibrium
Heat Transport
Pedotransfer Functions (hydraulic properties)
Parameter Estimation
Interactive Graphics-Based Interface
HYDRUS (2D/3D) and Additional Modules
21
24
ij
*
j
j =1
nb
+ v j[b*j - b j ]2
i =1
*
( ) = wi qi qi ( )
n
2
i =1
[ g *j ( x , ti ) - g j ( x , ti , b )]2 +
3rd term:
2nd term:
1st term:
j =1
n pj
i, j
w [ p ( ) - p ( , b)]
i =1
nqj
+ v j
mq
j =1
( b, q, p ) = v j
mq
Method:
- Marquardt-Levenberg optimization
Sequence:
- Independently
- Simultaneously
- Sequentially
Parameter Estimation:
- Soil hydraulic parameters
- Solute transport and reaction parameters
- Heat transport parameters
22
25
Capillary Barrier
Material Distributions
Capillary Barrier
Velocity Vectors
23
26
Plume Movement in
a Transect with Stream
Cut-off Wall
Finite Element Mesh
Cut-off Wall
Solute Plume
24
27
X
X
X
X
X
- Nonlinear Sorption
- Chemical Nonequilibrium
- Physical Nonequilibrium
Heat Transport
Pedotransfer Functions (hydraulic properties)
Parameter Estimation
Interactive Graphics-Based Interface
HYDRUS (2D/3D) and Additional Modules
25
28
HYDRUS-1D + UNSATCHEM
4
7
3
4 Sorbed species
(exchangeable)
5 CO2-H2O species
6 Silica species
3 Precipitated
species
2 Complexed
species
1 Aqueous
components
HYDRUS-1D + UNSATCHEM
Geochemical Modeling
26
29
Lysimeter Study
HP1 examples
Aqueous complexation
Redox reactions
Ion exchange (Gains-Thomas)
Surface complexation diffuse double-layer model and nonelectrostatic surface complexation model
Precipitation/dissolution
Chemical kinetics
Biological reactions
27
30
al., 2002)
X Hill-slope analyses
X Transport of TCE and its degradation products (Scharlaekens et al., 2000; Casey
al., 2000)
X Virus and bacteria transport (Shijven and imnek, 2002, Bradford et al., 2002a,b, Yates et
(Gribb et al., 1996; Kodeov et al., 1998, 1999; imnek et al., 1997, 1998, 1999)
X Stream-aquifer interactions
X Environmental impact of the drawdown of shallow water tables
X Analysis of cone permeameter and tension infiltrometer experiments
NonNon-Agricultural:
Model Testing
1993; Roth, 1995; Roth and Hammel, 1996; Kasteel et al. 1999; Hammel et al., 1999; Roth et al., 1999;
Vanderborght et al., 1998, 1999)
Landfill covers with and without vegetation (Abbaspour et al, 1997; Albright, 1997; Gee
1998)
Leaching from radioactive waste sites at the Nevada test Site (DRI, DOE)
Flow around nuclear subsidence craters at the Nevada test site (Pohll et al.,
NonNon-Agricultural:
Agricultural:
28
31
Model Validation
Approximate Tests:
Mathematical Verification
Mathematical Verification
29
32
33
X HYDRUS
X PROFILE
HYDRUS-1D - Functions
34
X Nonuniform Soils
- atmospheric conditions
- free drainage
- horizontal drains
X PostPost-processing unit
- simple x-y graphs for graphical presentation of soil hydraulic properties
and other output results
X PrePre-processing unit
- specification of all parameters needed to successfully run HYDRUS
- small catalog of soil hydraulic properties
- Rosetta pedotransfer functions based on Neural Networks
application
- vertical direction
- horizontal direction
- generally inclined direction
35
Post-processing
Profile Information
Observation Nodes
HYDRUS-1D Post-processing
Pre-processing
existing projects
X Locates
Opens
Copies
Deletes
Renames
-- desired projects or
X Manages data of
HYDRUS-1D - Preprocessing
36
0.0
0.1
0.2
0.3
-2.0
-1.5
-1.0
-0.5
0.0
0.5
1.0
50
All Fluxes
100
200
Time [days]
150
0.4
0.5
250
300
50
100
actBot
actRoot
actTop
potRoot
potTop
-300
-200
-100
100
200
50
100
Observation Nodes
-40
-20
-2500
-3000
20
40
60
200
200
Time [days]
150
Time [days]
150
Cumulative Fluxes
-2000
-1500
-1000
-500
HYDRUS-1D
250
250
300
300
Computer Session 1
Computer Session 1
The purpose of Computer Sessions 1, 2, and 3 is to give users hands-on experience
with the HYDRUS-1D software package (version 3.0). Three examples are given
to familiarize users with the major parts and modules of HYDRUS-1D (e.g., the
project manager, Profile and Graphics modules), and with the main concepts and
procedures of pre- and post-processing (e.g., domain design, finite element
discretization, initial and boundary conditions specification, and graphical display
of results).
The following three examples are considered in Computer Sessions 1, 2, and 3,
respectively:
I.
II.
Direct Problem: Water flow and solute transport in a multilayered soil profile
(Computer Session 2)
37
Computer Session 1
Main Processes
Heading: Infiltration of water into soil profile
Button "Next"
Geometry Information
Button "Next"
Time Information
Final Time: 1
Initial Time Step: 0.0001
Minimum Time Step: 0.000001
Button "Next"
Print Information
Number of Print Times: 12
Button "Select Print Times"
Button "Next"
38
Computer Session 1
Execute HYDRUS
OUTPUT:
Observation Points
Profile Information
Water Flow - Boundary Fluxes and Heads
Soil Hydraulic Properties
Run Time Information
Mass Balance Information
Observatio n No des: Pressure H eads
20
-20
-20
N1
-40
N2
N3
-60
-60
N4
-80
-80
-40
N5
-100
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
-100
-100
Time [days]
-80
-60
-40
h [cm]
Close Project
39
-20
20
Computer Session 1
Main Processes
Check "Solute Transport"
Button "OK"
Execute HYDRUS
OUTPUT:
Observation Points
Profile Information
Solute Transport - Boundary Actual and Cumulative Fluxes
40
Computer Session 1
C. Possible Modifications
1. Longer simulation time:
Project Manager
Click on Infiltr2
Button "Copy"
New Name: Infiltr3
Button "OK", "Open"
Time Information:
Final Time: 2.5 d
Print Information
Button "Select Print Times"
Button "Default"
Button "Next"
2. Retardation:
Solute Transport - Reaction Parameters
Kd = 0.5
Computer Session 1
0.50
0.45
-20
0.40
-40
N1
0.35
N2
-60
0.30
N3
-80
0.25
N4
-100
-100
N5
0.20
-80
-60
-40
-20
0.0
20
0.5
1.0
1.5
Time [days]
h [cm]
42
2.0
2.5
43
of Environmental Sciences
University of California, Riverside, CA
2Department
of Mechanical Engineering
Federal University of Rio de Janeiro, Brazil
1Department
h
K
z
t
S
(h)
h
= K( ) +K( )
t
z
z
44
Laboratory Methods
SteadySteady-State Methods
X Ongoing/Future Research
X Structured Media
X Pedotransfer Functions
Outline
45
The supply
pressure head
hwet = h2-h1<0
Pete Shouses
Tempe Cell Setup at US Salinity Laboratory
Direct measurements of the hydraulic conductivity is timeconsuming, costly, and generally very approximate
- Extreme nonlinearity of K()
- Soil heterogeneity
- Instrumental limitations
Direct Methods
Field Methods
46
VG vs BC Retention Functions
h
(h) =r + (s r ) b
h
(h) = r + s rn m
[1 + | h| ]
VG vs BC Retention Functions
VG
BC
47
Retention Curve
Specific models:
- Purcell
- Burdine
- Mualem
2 cos
gR
R 4 P
8 L
Poiseuille's law:
Q=
g gravitational acceleration
R capillary radius
H capillary rise
surface tension
contact angle
bulk density of water
H=
Laplace Equation:
Capillary Rise
48
l
e
0
Se
1 + h
n m
s r
1 dx
0 h( x )
(h ) r
s r
K r ( Se ) = Sel 1 (1 Se1/ m )
(h) = r +
Se ( h ) =
dx
h( x )
K ( Se ) = K s S
Mualem
Mualems (1976) model:
s - r
n m
[1 + | h| ]
m = 1 1/ n
r
s r
Se =
( h) = r +
49
Hysteresis
50
VG
VGM
hs=-2 cm
(h) r
=
s r
K ( Se ) = K s SeA+2+ 2 /
S e ( h) =
( h > 1)
( h 1)
Se
- effective water content
r, s - residual and saturated water contents
, n, m (= 1 - 1/n), l and - empirical parameters
- saturated hydraulic conductivity
Ks
( h)
1
m
K ( Se ) = K s Sel 1 (1 - Se1/ m )
Se (h ) = [1 + ( h )n ]-m
i =1
k
- number of overlapping subregions
- weighting factors for the sub-curves
wi
i, ni, mi (= 1 - 1/ni), and l - empirical parameters of the sub-curves.
ni mi
(1+ i h )
1/ mi mi
wi i 1- (1- S ei )
k
l i =1
K ( ) = K s wi S ei
2
i =1
wi i
i =1
(h) - r
Se ( h ) =
=
s - r
Se
Durner (1994):
Se
r, s
h0, , and l
Ks
ln ( h / h0 )
1
K (h) = K s Sel erfc
+
2
2
ln ( h / h0 )
(h) r 1
Se ( h ) =
= erfc
2
s r
2
10-2
10-7
10-6
10-5
10-4
10-3
10-2
10-1
10-1
100
101
102
103
-1
Fracture
Matrix
Total
-10
-8
-6
-4
-2
-1
104
Fracture
Matrix
Total
0.1
0.2
0.3
0.4
0.5
0.6
Durner (1994):
51
52
Two Approaches:
- Predict specific retention values
- Predict soil hydraulic parameters
X Clay Mineralogy
X Soil Structure
X Porosity
X Bulk Density
Pedotransfer Functions
10
53
Input data
Hierarchica
l Models
Predicted
parameters +
uncertainties
hydraulic conductivity
predictions
predictions
SSCBD + at 33 kPa
Same + at 1500 kPa
SSCBD + 33
SSCBD + 33 + 1500
SSC
Textural Class
TXT
SSCBD
Input Data
Model
11
54
SSC:
BD:
33, 1500
0.066
0.086
0.094
0.121
0.387
0.143
0.178
0.581
0.605
0.600
-
0.203
0.238
0.265
0.417
0.577
-
0.452
0.473
0.495
0.599
0.760
0.012
0.072
0.070
0.060
0.041
0.039
RMSEw
Water retention
R2
Textural Class
SSC
SSCBD
SSCBD33
SSCBD331500
H1
H2
H3
H4
H5
Input
Model
Rosettas Performance
0.427
0.461
0.535
0.640
0.647
-
0.739
0.717
0.666
0.586
0.581
Saturated Conductivity
R2
RMSEs
(-)
Log Ks
40
80
60
40
Sand [%]
60
20
20
40
60
80
100
Silt [%]
0
100
20
lS
Clay [%]
40
80
scL
sC
60
sL
80
C
cL
40
Sand [%]
60
100
60
sicL
40
20
siL
siC
20
Si
0
80
100
Silt [%]
Unsaturated Conductivity
(N=235)
0
100
20
Clay [%]
80
100
Retention
(N=2134)
12
55
m
K = K s SeL 1 (1 Se1/ m )
Pore-Connectivity Parameter L
http://www.ussl.ars.usda.gov/models.htm
MS-ACCESS
Flexible Queries
Graphics support
Downloadable
13
0.33
0.021
0.023
1.4
n
1.3
Ks (cm hr-1)
-0.93
-70
-60
-50
-40
-30
-20
-10
10
20
10
20
Predicted
30
40
DISTANCE (cm)
50
60
40
50
60 0
10
20
Predicted
30
0.1 0.12 0.14 0.16 0.18 0.2 0.22 0.24 0.26 0.28 0.3
40
DISTANCE (cm)
Observed
30
-70
-60
-50
-40
-30
-20
-10
10
20
Observed
30
40
DISTANCE (cm)
50
60 0
10
20
Predicted
30
40
DISTANCE (cm)
0.1 0.12 0.14 0.16 0.18 0.2 0.22 0.24 0.26 0.28 0.3
60 0
20
DISTANCE (cm)
0.1 0.12 0.14 0.16 0.18 0.2 0.22 0.24 0.26 0.28 0.3
50
10
40
0
50
50
-70
-60
-50
-40
-30
-20
-10
Observed
30
DISTANCE (cm)
Hydraulic properties
estimated using Rosetta
pedotransfer function
(sand, silt, and clay, bulk
density, 1/3 and 15 bar
water content)
DEPTH (cm)
DEPTH (cm)
HYDRUS
DEPTH (cm)
56
60
60
14
-70
-60
-50
-40
-30
-20
-10
10
20
10
20
Predicted
30
40
-70
-60
-50
-40
-30
-20
-10
10
40
50
60 0
10
20
Predicted
30
0.1 0.12 0.14 0.16 0.18 0.2 0.22 0.24 0.26 0.28 0.3
40
DISTANCE (cm)
Observed
30
DISTANCE (cm)
20
50
50
60
60
-70
-60
-50
-40
-30
-20
-10
10
20
Observed
30
40
DISTANCE (cm)
50
60 0
10
20
Predicted
30
0.1
0.2
0.3
-20 -30
DEPTH (cm)
-10
-20 -30
DEPTH (cm)
DISTANCE=10
-10
-40
-40
-50
0.1
0.2
0.3
-50
0.1
0.1
0.2
0.2
0.3
0.3
DISTANCE = 0
10
20
30
DISTANCE (cm)
DEPTH=-20
10
20
30
DISTANCE (cm)
DEPTH=-10
40
40
40
DISTANCE (cm)
0.1 0.12 0.14 0.16 0.18 0.2 0.22 0.24 0.26 0.28 0.3
60 0
0.1 0.12 0.14 0.16 0.18 0.2 0.22 0.24 0.26 0.28 0.3
50
40
DISTANCE (cm)
Observed
30
DISTANCE (cm)
DEPTH (cm)
DEPTH (cm)
DEPTH (cm)
WATER C ON TEN T
WATER C ON TEN T
57
50
60
15
58
-40
-10
-20 -30
DEPTH (cm)
-40
-50
0
0
10
20
30
DISTANCE (cm)
DEPTH=-20
10
20
30
DISTANCE (cm)
DEPTH=-10
40
40
X
X
X
X
X
X
X
X
X
X
X
Hysteresis
Dry end effects; residual saturation, r
Dynamic effects; non-equilibrium flow
Air entrapment (s versus porosity)
Swelling soils; effects of chemistry
Description near saturation
Second order continuity in (h) (n 1.0)
Structured media; preferential flow
Scale Issues (upscaling; effective properties)
Required Accuracy (flux vs profile controlled inf.)
...
0.1
0.1
DISTANCE=10
0.2
0.2
-50
0.3
-20 -30
DEPTH (cm)
0.3
-10
0.1
0.1
0.2
0.2
0.3
0.3
DISTANCE = 0
WATER C ON TEN T
WATER C ON TEN T
16
59
where:
K
x
ij +1,k +1 - ij = 1
xi +1 - xi 1
xi = xi +1 - xi
xi 1 = xi - xi 1
2
j +1,k
j +1,k
j +1,k
+ K i-j +11,k
K i +1 + K i
Ki
j+1,k
j +1,k
K i+1/ 2 =
K i-1/ 2 =
2
2
t = t j +1 - t j
j +1, k +1
- h ij +1,k +1
h ij-1+1,k +1 K ij++1/1,2k - K ij-1/+1,2k
h
- K ij-1/+1,2k i
- S ij
+
xi
xi 1
x
j +1, k +1
h i +1
x=
j +1, k
i +1/ 2
h
q
=
K +cos - S = - S
t x x
x
Richards Equation:
of Mechanical Engineering
Federal University of Rio de Janeiro, Brazil
2Department
of Environmental Sciences
University of California, Riverside, CA
1Department
h
K
x
hi
xi
j +1
K i +j +11/ 2
xi-1
xi
xi+1
hi j 1
hi
hi +j 1
hi j+11
hi
j +1
hi j++11
ti+1
The symmetrical
tridiagonal matrix [Pw]
[Pw ]=
e2
d2
e1
Matrix1D
Form:
Variably-Saturated Flow
d
e
d3
e2
eN 3
e3
eN 2
d N 2
eN 1
d N 1
eN 2
j +1
i +1
q j +1 q j +1
= i +1/ 2 i 1/ 2 - Si j
x
qij++11/ 2 = K i +j +11/ 2
q = K
i j +1,k +1 - i j
ti
dN
eN 1
xi-1
xi
h
q
= K + cos - S = - S
t x x
x
Richards Equation:
60
hi
i j +1,k - i j
t
- h ij+1,k i j +1,k - i j
+
t
t
j+1,k +1
i j +1,k +1 i j +1,k
=C
Nj +1,k +1 - Nj
=N 1
j +1,k
2 ( q Nj +1 - q N1/ 2 )
- S Nj
x
KN
j +1,k
2t
x N 1
j +1,k
+ K N1
2 x N 1
j +1,k
KN
x
( j +1,k - i j ) 2t N
x N 1 j
j +1
S N - qN
2
-
j +1,k
hN
j +1,k
+ K N1
2
j +1,k
CN
2t
j +1,k
CN
fN =
dN =
x N 1
Expanding the time derivative on the left hand [Celia et al., 1990], and
using the discretized form of Darcy's law for qN-1/2 leads to:
q
=- -S
t
x
i j +1,k +1 - i j
j+1
h j+1 - h Nj+-11
x N 1
j+1
+ 1 q N = - K Nj+-11/ 2 N
2
x N 1
Nj+1 - Nj
+ S Nj
j+1 - j+1
j+1 - hij-+11
+ 1 xi
- K ij++11/ 2 hi+1 hi + 1 xi -1 - K ij-+11/ 2 hi
xi
xi -1
=
xi 1 + xi
h j+1 - h1j+1
j+1
+ 1
q1 = - K 1j++11/ 2 2
xi
qi
+ K i+j +11,k
2 x
j +1,k
Ki
ei = -
j ,k
j ,k
x j +1,k
K +1 + K i +1
K j +1,k + K i-j 1+1,k
+ i+1
+ i
Ci
t
2 xi
2 xi 1
fi =
di =
61
no k=k+1 goto 2
yes continue
i-1
i-1
ci-1
ci
xi
i+1
i+1
ci+1
4) Tolerance Criteria:
abs(h j+1,k+1- h j+1,k)<Tol_h
abs( j+1,k+1- j+1,k)<Tol_
j - time step
k - iteration
Rc c
+ E - Bc + Fc +G n dx = 0
t
x x
c
E - Bc n dx - qsLn ( L) + qs 0n (0) = 0
x
x
0
qs0 and qsL are solute fluxes across the lower and upper boundaries
Rc
+ Fc +G n dx t
Galerkin method:
Discretization 1:
1) Starts with a prescribed initial time increment, t, and is automatically adjusted at
each time level
2) Time increments cannot become less than a preselected minimum time step, tmin,
nor exceed a maximum time step, tmax
3) If the number of iterations necessary to reach convergence is <3, the time increment
for the next time step is increased by multiplying t by a predetermined constant >1
(usually between 1.1 and 1.5). If the number of iterations is >7, t for the next time
level is multiplied by a constant <1 (usually between 0.3 and 0.9).
4) If the number of iterations at any time level becomes greater than a prescribed
maximum (usually between 10 and 50), the iterative process for that time level is
terminated. The time step is subsequently reset to t/3, and the iterative process
restarted.
Time Control:
62
u' =
dx -
n
x
u = n
c qc
D
x x
x
c
v = D qc
x
v' =
a
n
ma dx = L
2
a!b!
(a + b + 1)!
3
1
x
12
2
1
31 R1 + 2 R2
1 R1 + 2 R2
1 R1 + 2 R2
1 R1 + 3 2 R2
x
(R )1 + x (R )2
= (R )1 dx + (R )2 2 dx =
4
12
1
1
2
2
x
x
2 2
2
= (R )1 1 2 dx + (R )2 1 2 dx = (R )1 + (R )2
12
12
1
1
2
2
x
(R )1 + x (R )2
= (R )1 1 22 dx + (R )2 23 dx =
12
4
1
1
Qnm = R n m dx = (R )l l n m dx
e
Qnm
= Rmn dx =
n = 2, m = 2
n = 1, m = 2
n = 1, m = 1
Expansion:
qc
c
c
qc n
n dx = D n
x
x a
x a
L
L
n
c n
0 D x x dx 0 qc x dx
uv' = uv a u ' v
x D x
Solute transport:
m
- Bcmm n dx - qsLn ( L) + qs 0n (0) = 0
x
x
31 R1 + 2 R2
1 R1 + 2 R2
f ne = Gn dx =
x
6
G1 + 2G2
2G1 + G2
F1 + 3F3
F1 + F3
B1 + 2 B2
- B1 - 2 B3
2 B1 + B2
E1 + E2
- E1 - E2
1 R1 + 2 R2
1 R1 + 3 2 R2
- 2 B1 - B2
x 3F1 + F2
12 F1 + F2
d n
1
m =
dx
6
e
Snm
3 = Fmn dx =
x
12
E1 + E2
d m d n
1
dx =
dx dx
2 x - E1 - E2
e
S nm
2 = B
e
Snm
1 = E
e
Qnm
= Rmn dx =
d ([Q1] {c})
d {c}
+ [Q 2]
+ [ S ]{c} = { f }
dt
dt
In matrix forms:
e 0
c( x, t ) = cm (t )m ( x )
R1cm
c
m - R 2 m m - Fcmm + G n dx t
t
Ec
Le
e 0
Le
Substituting c':
63
where
1
1
2
[Q ] j+1 + [Q ] j+ + [ S ] j+1
t
1
[T ] =
[Q1 ] j + [Q2 ] j+ - ( 1 - ) [ S ] j
t
j+
j
{R } = { f } 1 + ( 1 - ) { f }
[ Ps ] =
j and j+1 indicate previous and actual time level and t is time step.
Can be rewritten:
64
Computer Session 2
Computer Session 2
I. Water Flow and Solute Transport in a Layered Soil Profile
Diederik Jacques, Jirka imnek, and Rien van Genuchten
In this computer session with HYDRUS-1D we consider water flow and the transport of tracers
and adsorbing chemicals through a Podzol soil profile. The computer session is divided into two
parts. In the first part (II) only water flow is simulated, while in the second part (I) solute
transport is additionally considered. Examples in the first part of this computer session involve
both steady-state and transient variably saturated flow in a 1-m deep multi-layered soil profile.
Transient flow is induced by atmospheric boundary conditions. No root water uptake is
considered, thus restricting the atmospheric boundary conditions to daily values of precipitation
and evaporation. The example is divided into two parts:
A. Initial conditions for transient water flow example
B. Transient water flow (atmospheric conditions) example
Soil hydraulic and physical parameters (Table 1) of the dry Spodosol located at the Kattenbos
site near Lommel, Belgium were taken from Seuntjens (2000, Tables 3.1 and 7.1).
Table 1 Soil hydraulic and other properties of six soil horizons.
Horizon
Depth
(cm)
A
E
Bh1
Bh2
BC
C1
C2
07
7 19
19 24
24 28
28 50
50 75
75 100
(g cm )
1.31
1.59
1.3
1.38
1.41
1.52
1.56
Organic
Carbon
(%)
2.75
0.75
4.92
3.77
0.89
0.12
0.08
r
0.065
0.035
0.042
0.044
0.039
0.030
0.021
s
0.48
0.42
0.47
0.46
0.46
0.42
0.39
-1
(cm )
0.016
0.015
0.016
0.028
0.023
0.021
0.021
n
(-)
1.94
3.21
1.52
2.01
2.99
2.99
2.99
Ks
-1
(cm d )
95.04
311.04
38.88
864
1209.6
1209.6
1209.6
Part A:
The steady-state flow example corresponds with experimental conditions in a lysimeter
experiment described in Seuntjens (2000). The initial condition is defined assuming a constant
flux of 0.12 cm day-1 and a free-drainage lower boundary condition. The flux corresponds to the
long term (1972-1981) actual infiltration rate (precipitation - actual evapotranspiration).
Part B:
The upper boundary condition now involves daily precipitation and evaporation fluxes defined
using meteorological data from the Brogel station weather (Belgium) for 1972. Some input data
are summarized in the HYDRUS-Course-Data.xls file.
Reference
Seuntjens, P., 2000. Reactive solute transport in heterogeneous porous media. Cadmium
leaching in acid sandy soil. PhD, University of Antwerp, 236 p.
65
Computer Session 2
Main Processes
Heading: Calculate steady-state conditions
Button "Next"
Geometry Information
Length Units: cm
Number of Soil Materials: 7
Depth of the Soil Profile: 100 cm
Button "Next"
Time Information
Time Units: Days
Final Time: 100
Initial Time Step: 0.001
Minimum Time Step: 0.000001
Maximum Time Step: 0.5
Button "Next"
Print Information
Number of Print Times: 10
Button "Select Print Times"
Button "OK"
Button "Next"
Computer Session 2
HYDRUS-1D Guide:
Button "OK"
Execute HYDRUS-1D
OUTPUT:
Observation Points
Profile Information
Soil Hydraulic Properties
Mass Balance Information
67
Computer Session 2
Main Processes
Heading: Transient Water Flow in a Layered Soil Profile
Button OK"
Time Information
Initial Time Step: 0.001
Minimum Time Step: 0.000001
Final Time: 360
Check Time-Variable Boundary Conditions
Number of Time-Variable Boundary Records: 360
Button "Next"
Print Information
Number of Print Times: 18
Button "Select Print Times"
Button "Default"
Button "OK"
68
Computer Session 2
Execute HYDRUS-1D
OUTPUT:
Observation Points
Profile Information
Water Flow Boundary Fluxes and Heads
Soil Hydraulic Properties
Mass Balance Information
Close Project
Observation Nodes: Pressure Heads
-120
1.0
0.5
-140
0.0
-160
-0.5
-180
-1.0
-200
-1.5
-220
-2.0
-240
-2.5
-260
-3.0
0
50
100
150
200
250
300
350
400
50
100
150
200
250
Time [days]
Time [days]
0.05
0.10
0.15
0.20
Theta [-]
69
0.25
0.30
0.35
300
350
400
Computer Session 2
Computer Session 4
II. Solute Transport in a Layered Soil Profile
Diederik Jacques, Jirka imnek, and Rien van Genuchten
In the second part of the Computer Session 4 we will use the project LSP-W2 created in the
first part of the Computer Session 4 and assume that there is a spill of a chemical on the first day
of simulation at the soil surface. The example is divided into three parts, each of increasing
complexity:
A. Tracer Transport
B. Reactive Chemical Transport
C. Transport of PCE and its Daughter Product
For the first run we assume that a nonreactive chemical is spilled on the soil surface. The
second and third runs consider the transport of a reactive chemical and that of PCE and its
degradation products, respectively. PCE degrades to sequentially form trichloroethylene (TCE),
cis-1,2-dichloroethylene (cis-DCE), trans-1,2-dichloroethylene (trans-DCE), 1,1dichloroethylene (1,1-DCE), vinyl chloride (VC) (after Schaerlaekens et al., 1999). VC
eventually degrades to ethylene (ETH) which is environmentally acceptable and does not cause
direct health effects. HYDRUS-1D can not consider diverging and converging branches.
Consequently, all DCE species must be lumped into a single constituent. Some of the input data
are again given in the HYDRUS-Course-Data.xls file.
Figure: Perchloroethylene (PCE) degradation pathway (picture from Schaerlaekens et al., 1999).
References:
Schaerlaekens, J., D. Mallants, J. imnek, M. Th. van Genuchten, and J. Feyen,
Numerical simulation of transport and sequential biodegradation of chlorinated aliphatic
hydrocarbons using CHAIN_2D, Hydrological Processes, 13, 2847-2859, 1999.
70
Computer Session 2
A. Tracer Transport
Project Manager
Select the LSP-W2 project
Button "Copy
Name: LSP-S1
Description: Transport of Tracer
Button "OK"
Button "Open"
Main Processes
Heading: Transport of Tracer
Check Solute Transport
Button "Next"
71
Computer Session 2
HYDRUS-1D Guide:
Button "Next"
Execute HYDRUS-1D
OUTPUT:
Observation Points
Profile Information
Water Flow Boundary Fluxes and Heads
Solute Transport Fluxes
Close Project
Observation N odes: Concentration
0.30
0.25
0.20
N1
0.15
N2
0.10
0.05
0.00
0
50
100
150
200
250
300
350
400
Time [days]
0.0
0.1
0.2
0.3
Conc [mmol/cm3]
72
0.4
Computer Session 2
Execute HYDRUS-1D
OUTPUT:
Observation Points
Profile Information
Mass Balance Information
Solute Transport Fluxes
0.05
0.10
Conc [mmol/cm3]
73
0.15
Computer Session 2
Main Processes
Heading: Transport PCE and its Daughter Products
Button OK"
Execute HYDRUS-1D
OUTPUT:
Observation Points
Profile Information
Water Flow Boundary Fluxes and Heads
Solute Transport Fluxes
Mass Balance Information
74
Computer Session 2
0.00012
0.0030
0.00010
0.0025
0.00008
0.0020
N1
0.0015
N1
0.00004
0.0010
N2
0.00002
0.0005
0.00006
N2
0.00000
0.0000
0
50
100
150
200
250
300
350
400
50
100
Time [days]
150
200
250
300
350
400
Time [days]
0.0035
0.025
0.0030
0.020
0.0025
N1
0.015
0.0020
0.0015
N1
0.0010
N2
N2
0.010
0.005
0.0005
0.0000
0.000
0
50
100
150
200
250
300
350
400
50
100
Time [days]
150
200
250
300
350
400
Time [days]
N1
0.04
N2
0.03
0.02
0.01
0.00
0
50
100
150
200
250
300
350
400
Time [days]
75
Computer Session 2
76
77
Experiment
START
Numerical
Simulation
Stop
ok?
yes
Nonlinear
Optimization
no
New Parameters
Initial parameters
Parametric model
for soil hydraulic
functions
Boundary &
initial
conditions
of Mechanical Engineering
Federal University of Rio de Janeiro, Brazil
2Department
of Environmental Sciences
University of California, Riverside, CA
1Department
Inverse Modeling
Pc
Se
?
Kr
P c = P c (S e )
K r = K r (S e )
Se
Out
Out
Out = ?
s , r , k, , n, m, l = ?
In
In
In
Laboratory Experiments:
One-Step Outflow
Multi-step Outflow
Evaporation Experiment
Wetting fluid
0.57 cm
3.95 cm
6.0 cm
T2(w)
Pnw
T3(nw)
T1
Parameter Estimation
Gray-Box Technique
Inverse Problem
Black-Box Tec hni qu e
Fo rward Probl em
W hi te-Box Te chnique
Inverse Modeling
78
T
1
L( ) = (2 ) n / 2 det1/ 2 V exp q* q( ) V 1 q* q( )
2
Evaporation Method:
( ) = q* q
bg
bg
V 1 q * q
ln L( )
=0
Gribb (1996), Gribb et al. (1998), Kodeov et al. (1998), imnek et al.
(1998)
79
H ij ( ) =
2
i j
vi - direction vector
Ri - positive definite matrix
i - scalar that insures that the iteration step is acceptable
i +1 = i + i vi = i i Ri pi
Gradient methods:
methods:
1
( ) = q * q ( ) V 1 q * q ( ) + * V *
p* ( ) = cL ( ) p0 ( )
Any information about the distribution of the fitted parameters known before the
inversion, can be included into the parameter identification procedure by
multiplying the likelihood function by the prior pdf, p0(b), which summarizes the
prior information.
information Estimates which make use of the prior information are known as
Bayesian estimates,
estimates and they lead to the maximizing of the posterior pdf, p*(b),
given by:
i =1
w [q
i
MarquardtMarquardt-Levenberg method:
J - Jacobian matrix
H N = JTJ
GaussGauss-Newton method:
method:
]
q i ( )
( ) =
80
Method:
- Marquardt-Levenberg optimization
Sequence:
- Independently
- Simultaneously
- Sequentially
Parameter Estimation:
- Soil hydraulic parameters
- Solute transport and reaction parameters
- Heat transport parameters
mq
3rd term:
2nd term:
1st term:
ij
*
j
[ g*j ( x, ti ) - g j ( x, ti , b)] +
i =1
nb
j =1
+ v j[b*j - bj ]
j =1
npj
i, j
w [ p ( ) - p ( , b)] +
i =1
nqj
w
+ v j
mq
j =1
(b, q, p) = v j
Objective Function
Solute Transport:
Water Flow:
81
Wetting fluid
0.57 cm
3.95 cm
6.0 cm
T2(w)
Pnw
T3(nw)
T1
Objective Function
i i
i =1
nj
ni
i =1
nj
q n
1
n j 2j
-0.7
0.001
-0.6
-0.5
-0.4
-0.3
-0.2
-0.1
0.0
0.01
Time [hours]
0.1
10
vj =
2. Weighting by variances,
variances j2:
min q j ;
vj =
qj
100
0.01
0.1
10
100
0.1
0.15
0.25
0.3
0.2
0.35
0.4
-9
-8
-7
-6
-5
-4
0.1
0.3
0.2
0.4
Evaporation Method
Pressure Head [m ]
1000
-800
-600
-400
-200
0
0
100
150
Time [hours]
50
200
0
0.0
-0.8
-0.6
-0.4
-0.2
100
150
Time [hours]
50
200
0.5
1.5
2.5
Time [d]
Measured 1
Fitted 1
Measured 2
Fitted 2
Measured 3
Fitted 3
Measured 4
Fitted 4
Measured 5
Fitted 5
Experiment I
-700
-600
-500
-400
-300
-200
-100
3.5
4.5
-100
-200
-300
-400
-500
-600
-700
-800
-900
-10
Evaporation Method
-8
t = 0.043 d
t = 0.334 d
t = 1.674 d
t = 2.667 d
t = 3.507 d
t = 4.167 d
Measured
-4
Depth [cm]
-6
-2
The experimental setup consisted of a 6-cm soil column in a Tempe pressure cell
modified to accommodate a microtensiometer-transducer system. A tensiometer
was installed with the cup centered 3 cm below the soil column surface. Soil
sample was saturated from the bottom and subsequently equilibrated to an initial
soil water pressure head of -25 cm at the soil column surface. Pressure was
applied in steps of 100, 200, 400, and 700 cm pressure head at 0, 12, 48, and 106
hours.
P re s s u re He a d [c m ]
82
0.15
0.2
0.25
0.3
0.5
1.0
2.0
2.5
3.0
-4
-3
-2
-1
0.0
1.0
1.5
2.0
log h [cm]
All Tensiometers
Tensiometer 1
Tensiometer 2
Tensiometer 3
Tensiometer 4
Tensiometer 5
Fitted Wind Points
Wind Method
Experiment II
0.15
0.2
0.25
0.3
0.35
0.4
0.45
2.5
3.0
-5
-4
-3
-2
-1
Evaporation Method
log h [cm]
1.5
All tensiometers
Tensiometer 1
Tensiometer 2
Tensiometer 3
Tensiometer 4
Tensiometer 5
Fitted Wind's Points
Wind Method
Experiment I
0.35
W a te r C o n te n t [-]
0.0
1.0
log h [cm]
1.5
0.5
1.0
log h [cm]
1.5
All tensiometers
Tensiometer 1
Tensiometer 2
Tensiometer 3
Tensiometer 4
Tensiometer 5
Fitted Wind's Points
Wind Method
Tension Disc Infiltration
0.5
All Tensiometers
Tensiometer 1
Tensiometer 2
Tensiometer 3
Tensiometer 4
Tensiometer 5
Fitted Wind's Points
Wind Method
Tension Disc Infiltration
2.0
2.0
2.5
2.5
3.0
3.0
-600
-500
-400
-300
-200
-100
Time [d]
Measured 1
Fitted 1
Measured 2
Fitted 2
Measured 3
Fitted 3
Measured 4
Fitted 4
Measured 5
10
-200
-400
-600
-800
-1000
-10
-8
t = 0.042 d
t = 0.25 d
t = 1.257 d
t = 5.502 d
t = 8.008 d
t = 9.494 d
Measured
-6
-4
Depth [cm]
-2
10
100
1000
Time [min]
10000
100000
data from George Vachaud [1968], soil column: 60 cm long, i.d. 9 cm, silt
locations: 5, 9.5,12.5, 15.5 18.5, 21.5, 25.5, 28.5, 31.5, 35.5 cm
-ray attenuation technique, hysteresis
0.0
0.1
0.2
0.3
0.4
0.5
Experiment II
P re s s u re h e a d [c m ]
Evaporation Method
P r e s s u r e H e a d [c m ]
Evaporation Method
lo g K [c m /d ]
lo g K [c m /d ]
83
10
12
Time [days]
14
16
18
20
10
Optimization II
Optimization I
Optimization I - dispersivity
estimated from the bromide effluent
data
Optimization II - fits dispersivity
simultaneously
0.2
0.4
0.6
0.8
1.2
10
15
20
12
10
Time [d]
Optimized
Measured
15
20
25
Optimization:
Experimental conditions:
1000
Measured h
Measured ECa
Optimized
2000
Time, t [s]
3000
0
4000
0.1
0.2
0.3
0.4
0.5
0.6
-10
-14
-18
-22
-26
Optimization:
- dispersion coefficient (D)
- Freundlich coefficients (kd and )
10
Experimental conditions:
- 10.75-cm long soil column
- saturated with a 0.005 M CaCl2 solution
- 14.26 pore volume pulse (t=358.05 h) of 0.005 M MgCl2 solution
- followed by the original CaCl2 solution
- flow rate was equal to 6.495 cm/d
84
Electrical C onductivity, EC a [dS/m]
85
-1.150.178
-0.8160.220
0.2210.024
0.2070.020
0.00347
0.00170
Objective F.
----------------------------------------------------------------------Mean Pore Water Velocity, v [cm/s]
0.01
=D /v =0.2210.024 cm
0.001
0.0001
0.001
0.01
0.1
0.1
(cm)
l (-)
-----------------------------------------------------------------------Parameter
Sequential Opt.
Simultaneous
Opt.
-----------------------------------------------------------------------r (cm3cm-3)
0.02650.0286
0.02060.0198
s (cm3cm-3)
0.3100.0386
0.3100.0248
-1
Ks (cm s )
0.1380.038
0.1370.024
n (-)
2.0140.318
1.9690.186
(cm-1)
0.04460.0388
0.05700.0322
2
Optimization:
Experimental conditions:
T e n sio m e te r
N e u tro n p ro b e
m e a s u re m e n t
S o il w a te r
e x tra c tio n
T1
B u re tte
T3
T2
vacuu
m
k
W a te r
ta n k
T4
0.6
-50
-150
-100
-200
-250
1.0E-05
1.0E-04
1.0E-03
1.0E-02
1.0E-01
1.0E+00
1.0E+01
-50
-150
-100
-200
-250
0.2
0.25
0.3
0.35
0.4
0.45
0.5
0.55
20
Fitted
40
Measured
Time [h]
60
80
100
120
-300
-250
-200
-150
-100
-50
20
40
Time [h]
60
Measured T1
Fitted T1
Measured T2
Fitted T2
Measured T3
Fitted T3
80
120
Water source
(tank)
Screen
Tensiometer rings
Signal conditioner
and A/D converted
100
100
200
300
400
500
86
10
200
-60
-50
-40
Run 6
Run 8
Run 10
Run 12
200
Time [s]
400
Upper Tensiometer
600
800
-2000
-4000
-6000
-30
Cumulative Infiltration
-8000
-20
-12000
-10000
Lower Tensiometer
Optimization
800
2000
4000
6000
8000
10000
12000
14000
-10
600
Upper Tensiometer
Lower Tensiometer
Cumulative Infiltration
Time [s]
400
Cone Penetrometer
-60
-50
-40
-30
-20
-10
Measured Data
100
200
300
Measured
Runs 1
Runs 2
Runs 3
Runs 4
Runs 5
500
Time [s]
400
600
700
Hysteresis
900
800
No Hysteresis
Prediction of Redistribution
-60
-50
-40
-30
-20
-10
Cone Penetrometer
Cone Penetrometer
87
11
88
10
15
20
25
1000
-11.5 cm
2000
3000 4000
Time [s]
-9.0
-6.0
5000
-3.0
6000
Fitted
Measured
-1.0
-0.1
7000
Summary
The small breaks in the cumulative infiltration curve were caused by brief interruptions to
resupply the infiltrometer with water, and to adjust the tension for a new time interval
- Crusted soil system in the Sahel region of Africa (imnek et al., 1998)
- Sandy subsoil
- Tension disc diameter of 25 cm
- Supply tensions of 11.5, 9, 6, 3, 1, and 0.1 cm
-1
-0.5
0.5
1
1.5
log(|h| [cm ])
Wooding's Analysis
2.5
Numerical Optimization
References
0.000
0.001
0.002
0.003
0.004
0.005
12
Computer Session 3
Computer Session 3
The example in Computer Session 3 considers the inverse solution of a onestep outflow experiment. Data presented by Kool et al. [1985], and used in
example 6 of the HYDRUS-1D manual (p. 102), are used in the analysis.
Three hydraulic parameters will be estimated by numerical inversion of the
observed cumulative outflow and the measured water content at a pressure
head of -150 cm.
Pnw
T2(w)
T3(nw)
3.95 cm
0.57 cm
6.0 cm
T1
Wetting fluid
Since water exits the soil column across a ceramic plate, the flow problem
involves a two-layered system. The profile, consists of a 3.95-cm long soil
sample and a 0.57-cm thick ceramic plate, and is discretized using 50 nodes,
with five nodes associated with the ceramic plate.
Only a few nodes are needed for the ceramic plate since the plate remains
saturated during the entire experiment, thus causing the flow process in the
plate to be linear.
Outflow is initiated using a pressure head of -10 m imposed on the lower
boundary.
89
Computer Session 3
Main Processes
Heading: Onestep Outflow Method
Check "Inverse Solution"
Inverse Solution
Check "Soil Hydraulic Parameters"
Check "No Internal Weighting"
Max. Number of Iteration:
20
Number of Data Points:
10
Geometry Information
Number of Soil Materials:
2
Number of Layers for Mass Balances: 2
Depth of the Soil Profile:
4.52
Time Information
Time Units: Hours
Final time:
Initial Time Step:
Minimum Time Step:
Maximum Time Step:
100
0.001
0.0001
10
Print Information
Uncheck "Screen Output"
Number of Print Times:
Button "Select Print Times":
11
0.017, 0.033, 0.05, 0.167, 0.5, 1.33,
2.75, 5.417, 10, 15, 100
90
Computer Session 3
l= 0.5
Fitted:
Qr, Alpha, n
Second Material: r=0., s=1., =1e-20, n=1.001, Ks=0.003, l= 0.5
-0.0786
-0.1616
-0.2097
-0.3408
-0.4456
-0.498
-0.5614
-0.5937
-0.6824
0.157
0
0
0
0
0
0
0
0
0
5
2
2
2
2
2
2
2
2
2
1
91
1
1
1
1
1
1
1
1
1
1
Computer Session 3
0.0
-0.1
-0.2
-0.3
-0.4
-0.5
-0.6
-0.7
0.001
0.01
0.1
Time [hours]
92
10
100
Computer Session 3
Exercises:
Multistep Outflow Experiments (SGP97 project):
Height of the soil sample: 5.9 cm
Thickness of the ceramic: 0.5 cm
Conductivity of the ceramic, boundary conditions, and output data
depend on the sample (see the Excel file).
500000
1e+006
1.5e+006
Time [sec]
500000
1e+006
Time [sec]
93
1.5e+006
94
95
e -KKizA xn - Sn d
i
h ' n
d =
n + KK ijA
t
x j xi
A h
A
K Kij x j + Kiz nin d +
e
e e
A h
A
t - xi K Kij x j + Kiz + S n d = 0
of Environmental Sciences
University of California, Riverside, CA
1Department
K K xzA bn + K zzA cn
)
=1
for two-dimensional problem
= 2 r for axisymmetric problem
A
ij
e e
nm
d = 3 A
Dn = Sl ln d =
12
Ae (3S + Sn )
Qn = - 1l ln d = n n
e
Fnm = nm
d =
x x
K [ K xx bm bn +K xz (cm bn + bm c n ) +K zz cn cm ]
Bn = Kl KizA l n d =
xi
e
e
d { }
+ [ A]{h} = {Q} - {B} - {D}
dt
K K
[F ]
Anm =
= 4A
In matrix form:
Examples of the unstructured triangular finite element grids for regular (left) and
irregular (right) two-dimensional transport domains.
96
4 Ae
xx
bn bm
b c
b c
c c
+ K xz n m + K zx m n + K zz n m ( K1 + K 2 + K
2A 2A
2A 2A
2A 2A
2A 2A
tj
{ } j+1 - { } j
= [F ]
tj
{ }kj++11 - { }kj+1
+[F ]
tj
{ }kj+1 - { } j
tj
= [ F ] [C ] j+1
tj
{h }kj++11 - {h }kj+1
+[F ]
tj
{ }kj+1 - { } j
[F ]
{ } j+1 - { } j
[F ]
= K
A
) =
3
= K xx n m + K xz n m + K zx m n + K zz n m Kl ld =
x x
x z
x z
z z e
e
e e
N I
c
= I
y
2A
a !b! c!
(a +b+ c + 2)!
n m
d = K l K ijA n m ld =
xi x j
xi x j e
e
N I bI
=
x 2 A
N 2b N 3c d = 2 A
Anm = KK ijA
a
1
d { }
+ [ A]{h} = {Q} - {B} - {D}
dt
tj
{ } j+1 - { } j
or in a matrix form:
e e
[(- R
[Q]
c
nin d = 0
x j
d{c}
+ [ S ]{c}+{ f } = -{Q D}
dt
e eN
+ Dij
c
c
c n
- qi
+ Fc +G )n - Dij
]d
t
xi
x j xi
n=1
c c
c
- R -qi + Dij
+Fc+G d = 0
t xi xi
x j
[F ]
[F ]
Time discretization:
97
12
Ae
(3 R + n Rn ) nm
cm
f n = Gl ln d =
12
Ae
n
( 3G + G )
b mb n D xx + (b mc n + c mb n) D xz + c m c n D zz }
4 Ae
(3 q x + q xn )
d{c}
+ [ S ]{c}+ { f } = -{Q D}
dt
+t
{c} j +1 {c} j
+ [ S ] j +1 {c} j +1 + (1 ) [ S ] j {c} j + { f } j +1 + (1 ){ f } j = 0
w
3 1 2
uL 2 D
2 D uL
iw = coth
Li - weighting functions
Christie et al. [1976]:
iw - weighing factor associated with the size of the element opposite to node i
3u = L3 3 2w L1 L3 + 31w L2 L3
w
1
= L2 3 L3 L2 + 3 L L
u
2
Crie =
- artificial dispersion
qi xi
Dii
Pe Cr s = 2
qi t
Rxi
Peie =
1u = L1 3 3w L2 L1 + 3 2w L3 L1
Oscillatory Behavior:
[Q ] j +
To minimize the problems with numerical oscillations. The flux term of transport
equation is weighted using the nonlinear functions nu [Yeh and Tripathi, 1990]
24
bm
[Q ]
Time discretization:
= {
Snm = ( qi )l ln m d ( Dij ) l n m d + Fl lnm d =
l
x
x
x
e
i
i
j
e
e
e
Qnm = (- R ) l lnm d =
98
Memory requirement
Round-off errors
Solution approximation
Number of steps
Fixed
N2
X*N2
yes
no
Direct
Variable
N1.5
X*N1.5
no
yes
Iterative
Direct methods:
Gaussian elimination, LU decomposition
Iterative methods: Gauss Seidel, alternating direction implicit
(ADI), strongly implicit procedures (SIP),
successive over-relaxation (SOR), conjugate
gradients, ORTHOMIN.
99
Project Manager
100
Navigator
Bars
Opens
Copies
Deletes
Renames
- desired projects
XProvides Information
Project Type
Processes considered
Existence of results
Project size
Last modification
XLocates
Project
Manager
Edit Bar
Domain Geometry
Flow Parameters
FE-Mesh
Domain Properties
Initial and Boundary Conditions
Auxiliary Objects
Navigator Bar
101
GUI Toolbar
View Toolbar
Tools Toolbar
Standard Toolbar
Toolbars
Edit
Bars
File
Menus
Edit
Bars
Edit
View
Insert
102
Results
Tools
Options
Internal holes
Internal curves
X Boundary objects
- lines
- polylines
- splines
- arcs
- circles
- fixed points
X Boundary curves
Domain Design
Calculation
Menus
Windows
Boundary curves
- Internal holes
- Internal curves
Boundary objects
- lines, polylines
- splines,
- arcs, circles
- fixed points
View Window
103
Graphical Output
Capillary Barrier
Material Distributions
104
Cut-off Wall
Solute Plume
Capillary Barrier
Velocity Vectors
Plume Movement in
a Transect with Stream
Cut-off Wall
Finite Element Mesh
105
Flowing Particles in Two-Dimensional Applications
106
X Hysteresis
- unsaturated
- partially saturated
- fully saturated
- sink term - water uptake by plant roots
- compensated
- uncompensated
- water stress
- salinity stress
- porous media:
107
with time
Switch the boundary condition from variable pressure head to zero flux
(e.g., disc permeameter)
Switch the boundary conditions from time-variable pressure head to zero
flux when the specified nodal pressure head is negative (e.g., above the
water table)
As above, except that an atmospheric boundary condition is assigned to
nodes with negative calculated pressure heads
As above, except that a seepage face boundary condition is assigned to
nodes with negative calculated pressure heads
Treat the time-variable flux boundary conditions similarly as atmospheric,
i.e., with limiting pressure heads (hCritS and hCritA)
Apply atmospheric boundary conditions on non-active seepage face
Snow accumulation on top of the soil surface when temperatures are
negative
anisotropy
X Scaling Procedure for Heterogeneous Soils in 2D
X Transport domain delineated by irregular
boundaries
X Nonuniform Soils;
Soils an arbitrary degree of local
- atmospheric conditions
- free drainage
- horizontal drains
X Experimental Validation
X Mathematical Verification
HYDRUS-2D - Testing
108
109
Computer Session 4
(0, 100)
(0, 80)
(0, 0)
(75, 0)
110
Computer Session 4
Computer Session 4
Leave default values as follows:
Maximum Number of Iterations: 10
Water Content Tolerance: 0.001
Pressure Head Tolerance: 1
Lower Optimal Iteration Range: 3
Upper Optimal Iteration Range: 7
Lower Time Step Multiplication Factor: 1.3
Upper Time Step Multiplication Factor: 0.7
Lower Limit of the Tension Interval: 0.0001
Upper Limit of the Tension Interval: 10000
Initial Condition: In the Pressure Head
Button "Next"
Water Flow - Soil Hydraulic Model (Edit->Flow and Transport Parameters->Water
Flow Parameters ->Soil Hydraulic Model)
Leave default values as follows:
Radio button - van Genuchten-Mualem
Radio button - No hysteresis
Button "Next"
Water Flow - Soil Hydraulic Parameters (Edit->Flow and Transport Parameters>Water Flow Parameters ->Soil Hydraulic Parameters)
Leave default values for loam
Button "Next"
Variable Boundary Conditions (Edit->Flow and Transport Parameters->Variable
Boundary Conditions)
Time Transp
Var.Fl1 (variable flux)
1.0
0
-60 (drip discharge distributed over the circumference of
the drip)
3.5
0
0
4.5
0
-60
7
0
0
Button "Next"
FE-Mesh - FE-Mesh Generator (Edit->FE-Mesh->FE-Mesh Generator)
Radio button - Meshgen
Button "Next"
FE-Mesh - FE-Mesh Parameters (Edit->FE-Mesh->FE-Mesh Parameters)
Targeted FE Size Unselect Automatic and specify TS = 5 cm
Button "OK"
Definition of the Transport Geometry
Click on Grid and Work Plane Setting at the toolbar (or Tools->Grid and Work Plane)
Grid Point Spacing Distance w = 1 cm, Distance h = 1 cm
112
Computer Session 4
Click on Snap to Grid at the toolbar (or Tools->Snap to Grid)
a) Outer Boundary
Select the Line-Polyline command from the Edit Bar (or Insert->Domain Geometry>Lines->Polylines->Graphically)
Nodes coordinates: (0,79), (0,0), (75,0), (75,100), (0,100),(0,81)
b) Drip
Zoom at the source.
Select the Arc via Three Points command from the Edit Bar (or Insert->Domain
Geometry->Lines->Arc->Graphically->Three Points) and specify coordinates of three
points: (0,81), (1,80), (0,79)
View All (View->View All).
Define the Base Surface
Domain Geometry->Surface->Graphically and click at the outer boundary
Alternatively select the Surface via Boundaries command from the Edit Bar and click at
the outer boundary
Define FE-Mesh
Insert->FE-Mesh Refinement->Graphically: a dialog appears in which specify Finite
Element size S=0.5 cm
After clicking OK, select three nodes defining the drip at the left side.
Click on the Insert Mesh Refinement at the Edit Bar, click New, and specify Finite
Element Size = 2 cm. Assign this refinement to the node at the top left corner.
Click Generate FE-Mesh from the Edit Bar (or Edit->FE-Mesh->Generate FE-Mesh)
Specify Initial Condition:
On the Navigator Bar click on Initial Conditions Pressure Head (or Insert->Initial
Conditions->Pressure Head)
Select the entire transport domain
Click on the Set Value command at the Edit Bar, and set equal to -400 cm (Pressure
Head Value).
Water Flow Boundary Conditions:
On the Navigator Bar click on Boundary Conditions Water Flow (or Insert->Boundary
Conditions->Constant Head)
Zoom on source: (0,80)
a) Select Variable Flux 1 from the Edit Bar and assign it to the arc
Click on View All at the toolbar (or View->View All)
b) Select Free Drainage from the Edit Bar and assign t points at the bottom of the soil
profile
113
Computer Session 4
Observation Nodes
On the Navigator Bar click on Domain Properties Observation Nodes (or Insert>Domain Properties->Observation Nodes)
Click on the Insert command on the Edit Bar and specify 5 points arbitrarily in the
transport domain between source and drain
Menu: File->Save (or from Toolbar)
Menu: Calculation->Run HYDRUS (or from Toolbar)
(Execution time on 3 GHz PC 18 s)
OUTPUT:
Results Other Information: Observation Points (from the Navigator Bar, or Results>Observation Points from menu)
Pressure Heads
Water Contents
Results Other Information: Boundary Fluxes (from the Navigator Bar, or Results>Boundary Information->Boundary Fluxes from menu)
Variable Boundary Flux
Free Drainage Boundary Flux
Results Other Information: Cumulative Fluxes (from the Navigator Bar, or Results>Boundary Information->Cumulative Fluxes from menu)
Variable Boundary Flux
Results Other Information: Mass Balance Information (from the Navigator Bar, or
Results->Mass Balance Information from menu)
Results Graphical Display: Pressure Heads (from the Navigator Bar, or Results>Display Quantity->Pressure Heads from menu)
Use Listbox Time Layer or Slidebar on the Edit Bar to view results for different
print times
Check Flow Animation
Select Boundary Line Chart from the Edit Bar and draw pressure heads for one
vertical column
Select Cross Section Chart and draw pressure heads through the middle of the
column
Select different display modes using Options->Graph Type
Results Graphical Display: Water Contents (from the Navigator Bar, or Results>Display Quantity->Water Contents from menu)
Results Graphical Display: Velocity Vectors (from the Navigator Bar, or Results>Display Quantity->Velocity Vectors from menu)
114
Computer Session 4
115
Computer Session 4
3.5
0
3.6
0
4.5
0
7
0
Button "Next"
0
-60
-60
0
0
1
0
0
116
Computer Session 4
Time [days]
117
118
Computer Session 5
Computer Session 5
Print Options:
Check T-Level Information
Check Screen Output
Check Press Enter at the End
Print Times: Count: 18
Update
Print Times: 0.5, 1, 2.5, 5 10, 20, 30, 40, 50, 50.5, 51, 52.5, 55, 60, 70, 80, 90, 100
Button "Next"
Water Flow - Iteration Criteria (Edit->Flow and Transport Parameters->Water Flow
Parameters->Output Information)
Leave default values as follows:
Maximum Number of Iterations: 10
Water Content Tolerance: 0.001
Pressure Head Tolerance: 1
Lower Optimal Iteration Range: 3
Upper Optimal Iteration Range: 7
Lower Time Step Multiplication Factor: 1.3
Upper Time Step Multiplication Factor: 0.7
Lower Limit of the Tension Interval: 0.0001
Upper Limit of the Tension Interval: 10000
Initial Condition: In the Pressure Head
Button "Next"
Water Flow - Soil Hydraulic Model (Edit->Flow and Transport Parameters->Water
Flow Parameters ->Soil Hydraulic Model)
Radio button - van Genuchten-Mualem
Radio button - No hysteresis
Button "Next"
Water Flow - Soil Hydraulic Parameters (Edit->Flow and Transport Parameters>Water Flow Parameters ->Soil Hydraulic Parameters)
Leave default values for silt
Explore Catalog of Soil Hydraulic Properties and Neural Network Predictions
Button "Next"
Solute Transport General Info (Edit->Flow and Transport Parameters->Solute
Transport Parameters->General Information)
Leave default values except
Select GFE with artificial dispersion
Pulse Duration = 50 d
Button "Next"
Solute Transport - Solute Transport Parameters
Leave the default values
120
Computer Session 5
Bulk Density = 1.5 cm3/g
Disp.L = 1 cm
Disp.T = 0.1 cm
Diff.W=10 cm2/d
Button "Next"
Solute Transport - Transport Parameters
Leave the default values for tracer
Note that cBnd in Boundary Conditions is equal to 1 (this is boundary
concentration)
Button "Next"
FE-Mesh - FE-Mesh Generator (Edit->FE-Mesh->FE-Mesh Generator)
Radio button - Meshgen
Button "Next"
FE-Mesh - FE-Mesh Parameters (Edit->FE-Mesh->FE-Mesh Parameters)
Targeted FE Size Unselect Automatic and specify TS = 10 cm
Button "OK"
Definition of the Transport Geometry
Click on Grid and Work Plane Setting at the toolbar (or Tools->Grid and Work Plane)
Grid Point Spacing Distance w = 20 cm, Distance h = 20 cm
Click on Snap to Grid at the toolbar (or Tools->Snap to Grid)
a) Outer Boundary
Select the Line-Polyline command from the Edit Bar (or Insert->Domain Geometry>Lines->Polylines->Graphically)
b) Drain
Select the Circle via Center and Radius command from the Edit Bar (or Insert->Domain
Geometry->Lines->Circle->Graphically)
Specify Coordinates of the Center X=150 cm, Z = 25 cm numerically on the Edit Bar
121
Computer Session 5
Click Apply
Specify Parameter R = 5 cm
Click Apply
Click Stop
Define the Base Surface
Domain Geometry->Surface->Graphically and click at the outer boundary
Alternatively select the Surface via Boundaries command from the Edit Bar and click at
the outer boundary
Select the Opening via Boundaries command at the Edit Bar and click on the circle. This
will specify that the inside of the circle is not part of the transport domain.
Define FE-Mesh
Insert->FE-Mesh Refinement->Graphically: a dialog appears in which specify Finite
Element size S=2.5 cm
After clicking OK, select two nodes at the bottom of the furrow at the left side.
Click Generate FE-Mesh from the Edit Bar (or Edit->FE-Mesh->Generate FE-Mesh)
Click on View All at the toolbar (or View->View All)
Specify Initial Condition:
On the Navigator Bar click on Initial Conditions Pressure Head (or Insert->Initial
Conditions->Pressure Head)
Select the entire transport domain
Click on the Set Value command at the Edit Bar, check Equilibrium from the lowest
located nodal point, and set equal to 50 cm (Bottom Pressure Head Value).
Water Flow Boundary Conditions:
On the Navigator Bar click on Boundary Conditions Water Flow (or Insert->Boundary
Conditions->Constant Head)
Zoom in on the left furrow.
a) Select Constant Head from the Edit Bar, select bottom of the left furrow and 3 nodes
on the side, specify 12 cm with Equilibrium from the lowest located nodal point.
Zoom on the drain.
b) Select "Seepage face": nodes along the drain.
Default View.
Observation Nodes
On the Navigator Bar click on Domain Properties Observation Nodes (or Insert>Domain Properties->Observation Nodes)
Click on the Insert command on the Edit Bar and specify 5 points arbitrarily in the
transport domain between source and drain
Menu: File->Save (or from Toolbar)
122
Computer Session 5
Menu: Calculation->Run HYDRUS (or from Toolbar)
(Execution time on 3 GHz PC 61 s)
OUTPUT:
Results Other Information: Observation Points (from the Navigator Bar, or Results>Observation Points from menu)
Pressure Heads
Water Contents
Results Other Information: Boundary Fluxes (from the Navigator Bar, or Results>Boundary Information->Boundary Fluxes from menu)
Constant Boundary Flux
Seepage Face Boundary Flux
Results Other Information: Cumulative Fluxes (from the Navigator Bar, or Results>Boundary Information->Cumulative Fluxes from menu)
Constant Boundary Flux
Seepage Face Boundary Flux
Results Other Information: Solute Fluxes (from the Navigator Bar, or Results>Boundary Information->Solute Fluxes from menu)
Constant Boundary Flux
Seepage Face Boundary Flux
Results Other Information: Mass Balance Information (from the Navigator Bar, or
Results->Mass Balance Information from menu)
Results Graphical Display: Pressure Heads (from the Navigator Bar, or Results>Display Quantity->Pressure Heads from menu)
Use Listbox Time Layer or Slidebar on the Edit Bar to view results for different
print times
Check Flow Animation
Select different display modes using Options->Graph Type
Results Graphical Display: Water Contents (from the Navigator Bar, or Results>Display Quantity->Water Contents from menu)
Results Graphical Display: Concentrations (from the Navigator Bar, or Results>Display Quantity->Concentrations from menu)
Results Graphical Display: Velocity Vectors (from the Navigator Bar, or Results>Display Quantity->Velocity Vectors from menu)
123
Computer Session 5
124
Computer Session 6
The most complicated fourth example considers water flow and solute transport in a
vertical transect with a stream. The transport domain is relatively complex and consists
of objects formed by polylines and splines. The problem, divided into three parts, also
demonstrates how results of a previous simulation can be used in follow-up
calculations with different boundary conditions or having additional features. At first
(A), steady state water flow in the transect towards the stream is calculated. Second
(B), a source (e.g., simulating water drainage from waste disposal site) is added to the
soil surface about 30 m to the left of the stream for a duration of 100 d. Finally (C), the
contaminant source is assumed to be removed after 100 days. Transport of the 100-day
solute pulse through the unsaturated zone into groundwater and to the stream is
subsequently followed for 1100 days.
A. Steady-state water flow
B. Water and contaminant source at the surface
C. Plume movement towards a stream
We believe that by carrying out these four examples, HYDRUS users will obtain the
basic skills necessary to solve their own two-dimensional problems. We wish you all the
luck and patience needed in this endeavor.
125
Computer Session 6
126
Computer Session 6
Water Content Tolerance: 0.001
Pressure Head Tolerance: 1
Lower Optimal Iteration Range: 3
Upper Optimal Iteration Range: 7
Lower Time Step Multiplication Factor: 1.3
Upper Time Step Multiplication Factor: 0.7
Lower Limit of the Tension Interval: 0.0001
Upper Limit of the Tension Interval: 10000
Initial Condition: In the Pressure Head
Button "Next"
Water Flow - Soil Hydraulic Model (Edit->Flow and Transport Parameters->Water
Flow Parameters ->Soil Hydraulic Model)
Radio button - van Genuchten-Mualem
Radio button - No hysteresis
Button "Next"
Water Flow - Soil Hydraulic Parameters (Edit->Flow and Transport Parameters>Water Flow Parameters ->Soil Hydraulic Parameters)
Leave default values for loam
Explore Catalog of Soil Hydraulic Properties and Neural Network Predictions
Button "Next"
FE-Mesh - FE-Mesh Generator (Edit->FE-Mesh->FE-Mesh Generator)
Radio button - Meshgen
Button "Next"
FE-Mesh - FE-Mesh Parameters (Edit->FE-Mesh->FE-Mesh Parameters)
Tab Main: Targeted FE Size Automatic with TS = 25 cm
Tab Stretching: Stretching Factor = 3
Button "OK"
Definition of the Transport Geometry
Click on Grid and Work Plane Setting at the toolbar (or Tools->Grid and Work Plane)
Grid Point Spacing Distance w = 100 cm, Distance h = 20 cm
Click on Snap to Grid at the toolbar (or Tools->Snap to Grid)
View->View Stretching: In Z-direction: 5
Define Outer Boundary
Select the Line-Polyline command from the Edit Bar (or Insert->Domain Geometry>Lines->Polylines->Graphically)
Select the Spline command from the Edit Bar (or Insert->Domain Geometry->Lines>Splines->Graphically)
127
Computer Session 6
Notice that units in this figure are in meters, and thus have to be converted to cm
Computer Session 6
a) Select Constant Head from the Edit Bar, select the left side boundary, and specify
400 cm with Equilibrium from the lowest located nodal point.
b) Select Constant Head from the Edit Bar, select the right side boundary, and specify
190 cm with Equilibrium from the lowest located nodal point.
c) Zoom on the stream. Select Constant Head from the Edit Bar, select all nodes with
the z-coordinate smaller than 175 cm, and specify 80 cm with Equilibrium from the
lowest located nodal point.
d) Zoom on the slope left of the stream. Select Seepage Face from the Edit Bar and
select all nodes with the z-coordinate smaller than 300 cm,
Default View.
Menu: File->Save (or from Toolbar)
Menu: Calculation->Run HYDRUS (or from Toolbar)
(Execution time on 3 GHz PC 10 s)
OUTPUT:
Results Graphical Display: Pressure Heads (from the Navigator Bar, or Results>Display Quantity->Pressure Heads from menu)
Use Listbox Time Layer or Slidebar on the Edit Bar to view results for different
print times
Check Flow Animation
Select different display modes using Options->Graph Type
Results Graphical Display: Velocity Vectors (from the Navigator Bar, or Results>Display Quantity->Velocity Vectorss from menu)
129
Computer Session 6
130
Computer Session 6
a) On the Navigator Bar click on Boundary Conditions Water Flow.
Zoom on the soil surface with x=16-17 m.
Select Constant Head from the Edit Bar, select the top four nodes between x=16 and
17 m, and specify h=0 cm.
b) On the Navigator Bar click on Boundary Conditions Solute Transport.
Select Third-Type from the Edit Bar, select the top nodes between x=16 and 17
m, specify Pointer to the Vector of Boundary Conditions = 2.
Menu: View->View All (or from Toolbar)
Menu: File->Save (or from Toolbar)
Menu: Calculation->Run HYDRUS (or from Toolbar)
(Execution time on 3 GHz PC 50 s)
OUTPUT:
Results Graphical Display: Pressure Heads (from the Navigator Bar, or Results>Display Quantity->Pressure Heads from menu)
Use Listbox Time Layer or Slidebar on the Edit Bar to view results for different
print times
Check Flow Animation
Select different display modes using Options->Graph Type
Results Graphical Display: Concentrations (from the Navigator Bar, or Results>Display Quantity->Concentrations from menu)
Click with the right mouse button on the color scale and from the pop-up menu click on
Min/Max Global in Time. See how the display changed.
Results Other Information: Solute Fluxes (from the Navigator Bar, or Results>Boundary Information->Solute Fluxes from menu)
Constant Boundary Flux
131
Computer Session 6
132
Computer Session 6
Observation Nodes
On the Navigator Bar click on Domain Properties Observation Nodes.
Click on Insert at the Edit Bar and specify 5 points arbitrarily between the source and the
stream.
Menu: View->View All (or from Toolbar)
Menu: File->Save (or from Toolbar)
Menu: Calculation->Run HYDRUS (or from Toolbar)
(Execution time on 3 GHz PC 195 s)
OUTPUT:
Menu: Post-Processing ->Observation Points: Concentrations
Menu: Post-Processing ->Time Information: Peclet Numbers
Menu: Post-Processing ->Boundary Information->Solute Fluxes: Constant Boundary
Flux
Menu: Post-Processing ->Mass Balances Information
Menu: Post-Processing -> Graphical Display of Results
Concentrations
133
134
This tutorial considers water flow and solute transport in a simple three-dimensional
transport domain. The transport domain is a relatively simple hexahedral domain with
a slope in the X-direction. Dimensions of the transport domain are 1000 * 250 * 200
cm and there is a groundwater 100 cm below the soil surface. There is a source of
water and contaminant at the soil surface. The problem is divided into two parts. In the
first part, the geometry of the transport domain and its discretization is defined and
initial and boundary conditions are specified. In the second part, final pressure head
profile from the first run is imported as an initial condition, and pulse of solute is
added into the surface source. The example thus again demonstrates how results of a
previous simulation can be used in follow-up calculations with different boundary
conditions or having additional features. Users will learn how to define a simple threedimensional transport domain and how to use Sections when defining initial and
boundary conditions. Users will also learn various ways of viewing transport domain
and simulation results.
135
137
138
Boundary conditions:
Tool Bar: View Commands (
Direction->In Y-direction)
Tool Bar: Perspective view (
Select the first column of nodes on the left and on the Edit Bar select Variable Head 2
boundary condition.
Select the last column of nodes on the right and on the Edit Bar select Variable Head 3
boundary condition.
Navigator Bar: Select the Section Tab and select D2_001 Mesh Layer, Z=200 cm
Section
Tool Bar: View Commands ( ): In Reverse Z-direction (or from Menu: View->View in
Direction->In Reverse Z-direction).
Tool Bar: Zoom by Rectangle (
cm) and Y=(0-100 cm)
139
141
142
143
Fractured Rock
Heterogeneity, Layering
144
X Dual-Permeability Approach
X Dual-Porosity Approaches
Diameter : 5/14 cm
Height : 15/30 cm
Mobile
s= sk + se
sk
se
Chemical Nonequilibrium
Two-Site Sorption Model
a)
= im + mo
= im + mo
Solute
Immob. Mobile
Solute
Immob. Mobile
Water
Immob. Mobile
Water
c)
d)
Fast
Fast
= M + F
Slow
Solute
Slow
Water
Fast
Solute
Water
Slow
= M ,im + M ,mo + F
e)
a) Uniform Flow
b) Mobile-Immobile Water
c) Dual-Porosity
d) Dual-Permeability
e) Dual-Permeability with MIM in the Matrix Domain
Solute
Water
b)
= im + mo
Immob.
Solute
Water
Physical Nonequilibrium
Mobile-Immobile Water
(Dual-Porosity Model)
145
b) + c)
e)
d) Dual-Permeability
e) Dual-Permeability with MIM
d)
a)
b)
c)
d)
e)
sk
a)
sk
s2k
s1k
c)
sime
d)
cim
im
cmo
mo
Immob. Mob.
smok
smoe
smk
sme
e)
cm
m
cf
Slow Fast
se
b)
sfk
sfe
a) Uniform Flow
b) Mobile-Immobile Water
c) Dual-Porosity
a)
146
n -m
(h) r
=
s r
K ( Se ) = K s SeA+2+ 2 /
S e ( h) =
( h > 1)
( h 1)
Se
- effective water content
r, s - residual and saturated water contents
, n, m (= 1 - 1/n), l and - empirical parameters
- saturated hydraulic conductivity
Ks
( h)
1
K ( Se ) = K s Sel 1 (1 - S
2
1/ m m
e
Se (h ) = [1 + ( h ) ]
Se
r, s
h0, , and l
Ks
l
e
ln ( h / h0 )
(h) r 1
= erfc
2
s r
2
1
ln ( h / h0 )
K (h) = K s S erfc
+
2
Se ( h ) =
( s ) ( c )
c
+
= D qc
t
t
z
z
( h)
h
= K ( h) K ( h) S ( h)
t
z
z
Solute
Water
147
i =1
wi
k
- number of overlapping subregions
- weighting factors for the sub-curves
wi
i, ni, mi (= 1 - 1/ni), and l - empirical parameters of the sub-curves.
n mi
(1+ i h i )
Se
(h) - r
=
s - r
1/ mi mi
wi i 1- (1- S ei )
k
K ( ) = K s wi S eli i =1
2
i =1
wi i
i =1
Se ( h ) =
-1
Fracture
Matrix
Total
-10
-8
-6
-4
-2
-1
Fracture
Matrix
Total
Water
= im + m
MobileMobile-Immobile Water
Solute
concept is applied to
Imob. Mobile
Solute Transport
Dual-Porosity Approaches
0.1
0.2
0.3
0.4
0.5
0.6
Durner (1994):
cim
s
+ (1 f ) im = ( cmo - cim ) - im
t
t
im cim
s
+ (1 f ) im = (cmo - cim ) - im + s
t
t
mo cmo f smo
c
+
= mo Dmo mo - qcmo - ( cmo - cim ) - mo s
t
t
z
z
mo
h
= K ( h) K ( h) Smo w
t
z
z
im
=
Sim + w
t
Dual-Porosity Approaches
im
mo cmo f smo
c
+
= mo Dmo mo - qcmo - (cmo - cim ) - mo
t
t
z
z
( h)
h
= K ( h) K ( h) S ( h)
t
z
z
60
50
40
30
20
10
0.15
0.1
0.2
0.25
0.02
60
50
40
30
20
0.06
t = 7200 s
0.04
t = 1800 s
t = 3600 s
t = 5400 s
t=0
0.08
60
50
40
30
20
10
0.1
0.2
0.3
t=0
t = 1800 s
t = 3600 s
t = 5400 s
t = 7200 s
0.05
t=0
t = 1800 s
t = 3600 s
t = 5400 s
t = 7200 s
0
10
= im + mo
Imob. Mobile
Solute
Water
Imob. Mobile
Dual-Porosity Approaches
as well as to
Solute Transport
MobileMobile-Immobile Water
concept is applied to
Water Flow
Depth [cm]
Dual-Porosity Approaches
Dual-Porosity Approaches
Depth [cm]
148
Depth [cm]
149
60
50
40
30
20
10
0.2
0.4
0.6
0.8
60
50
40
0.4
0.6
0.8
0.2
t = 7200 s
t = 3600 s
t = 5400 s
t=0
t = 1800 s
60
50
40
30
20
10
0.2
0.4
0.6
0.8
t = 7200 s
t = 3600 s
t = 5400 s
t=0
t = 1800 s
t = 5400 s
t = 7200 s
t = 1800 s
t = 3600 s
t=0
30
20
10
Depth [cm]
Slow
Solute
Fast
Water
Slow
Fast
= M + F = (1 w) m + w f
Terms:
Matrix Fracture
Micropores Macropores
Intra-porosity Inter-porosity
+f
h f
+ Kf
Kf
z
z
s f
w
Sf t
w
m
h
= K m m + K m Sm + w
t
z
z
-w
1
c f qc f
-f s
f D f
t
t z
z z
w
m cm
s
c qcm
+ (1 f ) m = m Dm m - m s
t
t
z
z z
1 w
f c f
Solute Transport:
Water Flow:
Dual-Permeability Approaches
Both water flow and solute transport are nonequilibrium
Dual-Permeability Approaches
Depth [cm]
Dual-Porosity Approaches
Depth [cm]
150
0.02
0.06
Time [d]
0.04
0.08
Matrix Flux
Mass Transfer
Fracture Flux
0.1
40
0.25
35
30
25
20
15
10
b) 0
0.3
0.35
0.4
0.45
0.5
t = 0.08 d
t=0
t = 0.01 d
t = 0.04 d
c)
40
35
30
25
20
15
10
0.005
0.01
0.015
0.02
Semo , Seim
im
w = im = Semo Seim
t
0.025
t=0
t = 0.01 d
t = 0.04 d
t = 0.08 d
The mass transfer rate for water between the fracture and matrix regions
can be proportional to the difference in effective saturations of the two
regions (e.g. Phillip, 1968; imnek et al., 2001) using the first-order rate
equation:
Dual-Permeability Approaches
10
20
30
40
50
60
Depth [cm]
a)
Flux [cm/d]
(two overlapping porous media, one for matrix flow, one for preferential flow)
Dual-Permeability Approach
Depth [cm]
Ka w
K a ( h ) = 0.5 K a ( h f ) + K a ( hm )
w =
w = w (h f - hm )
The rate of exchange of water between the fracture and matrix regions,
can also be assumed to be proportional to the difference in pressure
heads between the two pore regions (Gerke and van Genuchten, 1993a):
Dual-Permeability Approaches
151
Da
s =
s = s (1 wm )m (c f - cm ) + w c *
The transfer rate, s, for solutes between the fracture and matrix
regions is usually given as the sum of diffusive and convective fluxes,
and can be written as (Gerke and van Genuchten, 1996):
Dual-Permeability Approaches
Bromide BTCs measured and calculated using four different physical transport models
(CDE, MIM, DP and DP-MIM). Relative concentrations of the effluents are presented
against time.
10
Time [d]
15
=10.
=0.5
=0.1
20
0
0
10
Time [d]
15
c)
b)
20
10
Time [d]
=10
=0.5
=0.1
15
20
0.2
0.4
0.6
0.8
Time [d]
10
fem=1
fem=0.7
fem=0.4
fem=0.1
15
Breakthrough curves calculated using the DualDual-Porosity Model with One Kinetic
Site for a 10-cm long soil column and the following parameters: solute pulse
duration = 10 d, q = 3 cm/d, = 0.5, mo = 0.3, im = 0.2, mo = 1 cm, Kd = 1 cm3/g,
b= 1.5 g/cm3, fmo = 0.6, = 0.1 d-1, fem = 0.4, ch = 0.1, 0.5, 10 d-1 (left), and ch = 0.1
d-1 and fem = 1.0, 0.7, 0.4, and 0.1 (right).
0.2
0.4
0.4
0.2
0.6
a)
0.8
Conclusions
0.6
0.8
Breakthrough curves calculated using the MobileMobile-Immobile Water Model for a 10cm long soil column and the following parameters: q = 3 cm/d, = 0.5, mo = 0.3, im
= 0.2, mo = 1 cm, Kd = 1 cm3/g, b= 1.5 g/cm3, fmo = 0.6, mim = 0.1, 0.5, 10 d-1 (left),
and mim = 0.5 d-1 and a) fmo = 0.4, mo = 0.2, im = 0.3, b) fmo = 0.6, mo = 0.3, im =
0.2, and c) fmo = 0.8, mo = 0.4, im = 0.1 (right).
0.2
0.4
0.6
Concentration [-]
0.8
Concentration [-]
Concentration [-]
Concentration [-]
152
20
10
153
0.8
Time [d]
=0.5
=0.1
10
0.2
0.4
0.6
=0
Concentrations [-]
transfer term for variably saturated dual-permeability models, Water Resour. Res., 40,
doi:10.1029/2004WR00385, 2004.
Khne, J. M., S. Khne, B. P. Mohanty, and J. imnek, Inverse mobile-immobile modeling of transport
during transient flow: Effect of between-domain transfer and initial soil moisture, Vadose Zone Journal,
3(4), 1309-1321, 2004.
Kodeov, R., J. Kozk, J. imnek, 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. imnek, P. Benoit, Y. Coquet, A. Yra and M.-J. Martnez-Cordn, 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. imnek, 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, 2005.
Khne, S., B. Lennartz, J. M. Khne, and J. imnek, 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.
Khne, J. M., S. Khne, and J. imnek, Multi-process herbicide transport in structured soil columns:
Experiment and model analysis, J. Contam. Hydrology, 85, 1-32, 2006.
Dousset, S., M. Thevenot, V. Pot, J. imnek, 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.
X Khne, J. M., B. Mohanty, J. imnek, and H. H. Gerke, Numerical evaluation of a second-order water
X Zhang, P., J. imnek, and R. S. Bowman, Nonideal transport of solute and colloidal tracers through reactive
transport in the vadose zone: review and case study, Journal of Hydrology, 272, 14-35, 2003.
X imnek, J., N. J. Jarvis, M. Th. van Genuchten, and A. Grdens, Nonequilibrium and preferential flow and
References
11
154
155
10
10
20
20
Depth [cm]
Depth [cm]
30
t=0
40
30
t=0
40
t = 1800 s
t = 1800 s
t = 3600 s
t = 3600 s
50
50
t = 5400 s
t = 5400 s
t = 7200 s
t = 7200 s
60
0
0.05
0.1
0.15
0.2
60
0.02
0.25
0.04
0.05
0.06
0.07
0.08
Fracture Domain
Matrix Domain
10
10
20
20
Depth [cm]
Depth [cm]
0.03
30
40
30
40
t=0
t=0
t = 1800 s
t = 1800 s
t = 3600 s
50
t = 3600 s
50
t = 5400 s
t = 5400 s
t = 7200 s
t = 7200 s
60
60
0
0.05
0.1
0.15
0.2
0.25
0.3
0.000002
0.000004
0.000006
0.000008
0.00001
Both Domains
Water content profiles in the fracture (mobile) domain (top left), the matrix (immobile) domain
(top right), and both domains combined (bottom left), as well as the water mass transfer term
(bottom right) as calculated using the dual-porosity model.
156
157
158
cBot
0
159
160
161
KLh
KLT
Kvh
KvT
h
T
KTh
=
+ K Lh + KTT
S
t z
z
z
qliquid qvapor
=
+
S
t
z
z
h
T
h
T
K Lh (h) + K Lh (h) + K LT (h)
=
+ K vh
+ K vT
S
t z
z
z
z
z
h
T
=
( K Lh + K vh ) + K Lh + ( K LT + K vT ) S
t z
z
z
vs
Mg
Hr
RT
(2)
(3)
K vT =
d vs
dT
(4)
Hr
1 d
K LT (T ) = K Lh (h) hGwT
0 dT
0 ( ) = b1 + b2 + b3 0.5
( ) = 0 ( ) + Cw q l
4.18
1.80
(2.5-0.02369T)w
Cv [MJm-3K-1]
L0 [MJm-3]
Value
Cw [MJm-3K-1]
Parameter
T
+ Cw TqL + Cv Tqv + L0 qv
z
(1)
(2)
(3)
(4)
q h = ( )
(1)
Heat Transport
K vh =
m 2
h
T
= K vh(h)
K vT (T )
z
z
Thermal flux
h
T
K Lh (h) K LT (T )
z
z
Isothermal flux
(1)
(2)
(3)
(4)
(5)
v
T
q T
q
q T
= ( ) Cw l Cw ST L0 v Cv v
t
z
z
z
z
z
(1)
(2)
(3)
(4)
(5)
Boundary
conditions
Surface heat, G
Rn = H + LE + G
Estimation of each component using
available models and meteorological
data
Sensible heat, H
Latent heat, LE
Net radiation, Rn
+ L0
0.1
0.15
0.2
0
0
0.02
0.04
0.06 0
10
10
20
Temperature [C]
D e p th [cm]
t=25
t=5
t=1
t=0.25 d
T=0
30
10
Concentration [-]
5
327
10
15
20
25
30
35
329
331
DOY
333
335
337
339
t 13
Ta = Ta + At cos 2
24
0
327
10
20
30
40
50
60
70
80
329
331
DOY
333
335
337
339
t 5
Hr = Hr + Ar cos 2
24
Meteorological Variables
0
0.05
t=25
t=25
6
t=5
t=1
t=5
t=0.25 d
t=1
T=0
t=0.25 d
10
T=0
10
C pT
t=25
t=5
t=1
10
t=0.25 d
T=0
Air temperature [ C]
Heat Transport
162
50 cm
12 cm
7 cm
2 cm
HYDRUS-1D Simulation
of meteorological data
X Solves energy and water
balance equations at soilatmosphere interface for
boundary conditions
X Numerically solves water and
heat transport models
simultaneously
0 0
10
0.1
0.2
0.3
0.4
0.5
10
10
Pressure Head [cm]
s r
r +
n m
l =
1 + h
10
drainage
imbibition
VG Model
h0
h<0
10
0.4447
0.393
1.534
b2 (C&H, 1987)
0.243
0.5
1.3822
b3 (C&H, 1987)
b1 (C&H, 1987)
0.0277
s [-]
[cm-1]
0.0117
34.2
Loam
r [-]
Parameter
Ks [cm/day]
Soil Properties
Light irrigation on DOY 334 (0.549 cm) and 335 (0.199 cm)
X Public domain
X User friendly interface
Modified version
Implementation in HYDRUS-1D
163
0.2
0.4
0.6
0.8
327
329
331
DOY
333
335
-20
327
-10
10
20
30
329
Net Rad.
Latent
Sensible
Surface
331
333
DOY
335
337
339
337
339
6014 .79
7.92495 10 3 (Ta + 273.16 )
exp 31.3716
(Ta + 273.16 )
H
r
(Ta + 273.16 )
va = 10
-10
310
10
20
30
40
311
312
313
314
315
DOY
316
317
331
329
331
depth = 12cm
0
327
10
15
20
25
30
35
329
Observed
Simulated
depth = 2cm
0
327
10
15
20
25
30
35
DOY
333
DOY
333
335
335
337
337
339
339
331
329
331
depth = 12cm
0
327
0.1
0.2
0.3
329
Observed
Simulated
depth = 2cm
0
327
0.1
0.2
0.3
335
335
319
337
337
320
339
339
DOY
333
DOY
333
318
Measured
Net Radiation
Short Rad
Long.Rad.
Prediction Performance
Net Radiation
Vapor Density
Temperature [oC]
Temperature [oC]
164
20
25
30
-15
-10
-5
Temperature [ C]
-25
0
0.1
-20
15
Flux [cm/day]
-50
10
-0.1
0.2
Isotherm liquid
Thermal liquid
Isothermal vapor
Thermal vapor
-40
-30
-20
-10
-25
-0.2
-20
-15
-10
Depth [cm]
0.1
-25
-0.2
-20
-15
-10
0.1
0.2
Flux [cm/day]
Evapotranspiration [cm/d]
0
1/1/1999
0.2
0.4
0.6
0.8
1.2
3/2/1999
5/1/1999
Time [d]
6/30/1999
8/29/1999
10/28/1999
12/27/1999
Hargreaves
Penman-Montheith
Measured Bare Lysimeter
Measured Vegetated Lysimeter
0.15
-0.1
DOY=330.0 (midnight)
0.05
DOY 329.5
DOY 330
-5
Hargreaves Equation
Depth [cm]
-5
DOY=329.5 (noon)
Depth [cm]
Depth [cm]
0.5
1.5
2.5
0.2
0.6
Time [d]
0.4
2 t
Tp (t ) = 2.75Tp sin
t (0.264d, 0.736d)
1day 2
Tp (t ) = 0.24Tp
900
ETo
Rn
G
T
U2
(ea-ed)
ET0 =
900
U 2 (ea - ed )
T + 273
+ (1 + 0.34U 2 )
0.408 ( Rn - G ) +
0.8
E, T [cm/d]
165
1
166
(1)
(2)
(3)
(4)
(5)
(6)
+ L0
Silty Clay
Depths (cm):
0, 0.5. 1, 2, 3.5, 5, 10
0.24
- 0.5
0.26
0.28
0.30
0.32
0.34
0.36
-6
- 0.5
-4
-2
0.0
0.0
0.5
1 .0
1.0
Time [d ays]
0.5
T ime [d ays]
1.5
1.5
2.0
2.0
0.7
- 0.5
0.8
0.9
1.0
1.1
1.2
1.3
1.4
1.5
- 8000 0
-0 .5
- 6000 0
- 4000 0
- 2000 0
0.0
0.0
0.5
1.0
1.0
T ime [d ays]
0.5
T ime [d ays]
1.5
1.5
2.0
2.0
q T
q
q T
T
L f i i = ( ) Cw l Cw ST L0 v Cv v
t
t z
z
z
z
z
(6)
(1)
(2)
(3)
(4)
(5)
C pT
Energy Transport:
KLh
KLT
Kvh
KvT
i i
h
T
h
T
+
=
+ K vh
+ K vT
S
K Lh (h) + K Lh (h) + K LT (h)
t w t z
z
z
z
z
1.00E+06
0.50
1.00E+07
1.00E+08
1.00E+09
1.00E+10
1.00E+11
1.00E+12
1.00E+06
0.02
1.00E+07
1.00E+08
1.00E+09
1.00E+10
1.00E+11
1.00E+12
0.00
0.00
-0.04
o
-0.06
-1.00
Temperature [ C]
-0.50
Temperature [ C]
-0.02
-1.50
Silty clay
Loam
Sand
-0.08
Sand
Silty clay
Loam
-2.00
-0.10
CaT C pT
=
L f i i
t
t
t
di
Ca = C p L f i
dT
References:
Nassar, I. N., and R. Horton, Simultaneous transfer of heat, water, and solute in porous media: I.
Theoretical development, Soil Science Society of America Journal, 56, 1350-1356, 1992.
imnek, J., M. ejna, 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 4.0, HYDRUS Software Series 3, Department of
Environmental Sciences, University of California Riverside, Riverside, California, USA, pp.
315, 2008.
167
10
10
T=0
t=0.25 d
t=1
t=5
t=25
Depth [cm]
T=0
t=0.25 d
t=1
t=5
t=25
0
0
0.05
0.1
0.15
0.2
0.02
0.04
0.06
T=0
t=0.25 d
t=1
Depth [cm]
t=5
6
T=0
t=0.25 d
t=1
t=5
t=25
t=25
0
0
10
20
30
Temperature [C]
10
Concentration [-]
Water content (a), total flux (b), temperature (c), and solute concentration (d) distributions in a 10-cm
long vertical soil sample with zero water fluxes across the top and bottom boundaries, and with
temperature increasing from top to bottom.
168
169
10
14
25
170
171
172
173
X General Models
2Waste
1Department
Models
imnek, 2005]
XGeneral
XModels
Introduction
174
[L3L-3]
( ca a + c w )
ca
=
+
Dijw c w q cw - S cw + P
a Daij
t
xi
x j xi
x j xi i
HYDRUS-1D
HYDRUS-1D (imnek et al., 1998)
s, p
f(x, z)
f(T)
f(h), f(h)
f(cCO2)
f(t)
p( x,z ) = L p p 0 f
pi
CO 2
f =f ( x, z) f (h) f (T ) f (c ) f (h ) f (t )
s ( x,z ) = L s s 0 f si
P(x, z) = s ( x, z ) + p ( x, z )
HYDRUS-1D + UNSATCHEM
175
4
7
3
4 Sorbed species
(exchangeable)
5 CO2-H2O species
6 Silica species
- valence of species i, j
K ij =
y+
( ci )1/ y
x+
x+
( c j )1/ x
y+
cT = ci
cj
ci
y, x
Gapon equation:
3 Precipitated
species
2 Complexed
species
1 Aqueous
components
HYDRUS-1D + UNSATCHEM
A z2 I
+ bI
1 + Ba I
K a2 =
+
2HCO3 H + CO3
(CO2-3 )( H + )
( HCO-3 )
( H + )( HCO-3 )
( H 2 CO*3 )
( H 2 CO3 )
P CO2 ( H 2 O)
KW
- dissociation constant for water
PCO2
- partial pressure of CO2(g)
KCO2
- Henry's Law constant
H2CO3* - both aqueous CO2 and H2CO3
Ka1, Ka2 - 1st and 2nd dissociation constant of carbonic acid
K a1 =
K CO2 =
( H + )(OH - )
KW =
( H 2 O)
*
+
H 2 CO3 H + HCO3
H 2 CO3 CO2(g) + H 2 O
+
H 2 O H + OH
- molality
iDH - modified Debye-Hckel activity coefficient
Bij, Cijk - specific coefficients for each interaction
mi
DH
ln i = ln i + B ij ( I ) m j + C ijk m j m k + ...
A, B
z
a, b
I
ln = -
Activity Coefficients
176
( H + )( H 3 SiO-4 )
( H 4 SiO4 )
K 12 =
( H + )2 ( H 2 SiO2-4 )
( H 4 SiO4 )
( Na + )( HCO-3 )
( NaHCOo3 )
2+
(Ca 2+ )( HCO-3 )
(CaHCO3+ )
(Mg )( HCO-3 )
+
(MgHCO3 )
K9 =
K6 =
K3 =
*
3
k 4 = k1 +
2+
( Ca )( HCO )
1
*
k 2 ( H2 CO3) + k 3 ( H2 O)
( HS+ )
K SP
K a2
where
R = k1 ( H ) + k 2 ( H2 CO ) + k 3 ( H2 O) - k 4
K 11 =
( Na + )(CO2-3 )
( NaCO-3 )
( K + )(SO2-4 )
( KSO-4 )
K8 =
( Na + )(SO24 )
( NaSO-4 )
K7 =
K 10 =
K5 =
2+
( Ca 2+ )(CO2-3 )
(CaCOo3 )
(Mg )(CO2-3 )
o
(MgCO3 )
K2 =
(Mg )(SO2-4 )
o
(MgSO4 )
2+
(Ca 2+ )(SO2-4 )
(CaSOo4 )
K4 =
K1 =
Complexation Equations
4.5
( O)
2+
(Mg )2 ( HCO-3 )4= K SSP K CO2 K4a1 P CO2 H 23
K w ( H 4 SiO4 )
2+ 5
10
H K CO 2 K a1 P CO 2
(Mg ) ( HCO-3 ) = K SP
4
2
K a2 K w
2+
P CO2
N K CO 2 K a1
(Mg )( HCO-3 )2= K SP
2
K a2 ( H 2 O )
0.5
D
+ 0.5
* 0.5
R = k1 ( H ) + k 2 ( H2 CO3) + k 3 ( H2 O) - k 4 ( HCO3)
Sepiolite:
2
G
2+
2K SP = (Ca )(SO4 )( H 2 O )
( H O)
(Ca 2+ )( HCO-3 )2= K CSP K CO2 K a1 P CO2 2
K a2
Hydromagnesite:
Nesquehonite:
Calcite:
Gypsum:
Precipitation-Dissolution
20
A)
237.9y
234.2
20
200
50
100
40
SAR
10
60
80
100
80
60
40
20
B)
200d
150
100
60
20
20
40
SAR
10
60
80
100
80
60
40
20
C)
0
120d
80
20
60
40
20
40
SAR
60
80
100
80
60
40
D)
Cl
1.0
5.0
92.5
pH
7.93
7.74
1.09
100d
80
20
60
40
40
20
SAR
60
80
100
80
60
40
20
E)
60
70d
50
40
30
20
20
10
40
SAR
60
80
100
80
60
40
20
F)
16d
14
12
20
10
40
SAR
60
80
D. Irrigation with high quality water and calcite throughout the soil profile
E. Irrigation with acid water at pH 2.05 and calcite throughout the soil profile
F. Irrigation with acid water at pH 1.09 and calcite throughout the soil profile
100
80
60
40
20
Suarez, 1997]
Properties
Soil Texture: Loam
KS = 60.072 cm d-1
S = 0.48
CEC = 100 mmolc kg -1
Calcite = 0.5 mol kg -1
D e p th [c m ]
Initial Cond.
i = 0.24
Temp = 20oC
ESP = 95 %
CO2 = 1%
Reclamation Example
D e p th [c m ]
177
178
HYDRUS (2D/3D)
Lysimeter Study
Constructed Wetlands
Suarez, D. L., and J. imnek, Modeling of carbon dioxide transport and production in
imnek, J., and D. L. Suarez, Modeling of carbon dioxide transport and production in
HYDRUS-UNSATCHEM Publications
179
Heterotrophic Organisms
Hydrolysis
Aerobic growth of heterotrophs on readily biodegradable OM
NO3-growth of heterotrophs on readily biodegradable OM
NO2-growth of heterotrophs on readily biodegradable OM
Lysis
Nitrosomonas
Aerobic growth of N.somonas on NH4
Lysis of N-somonas
Nitrobacter
Aerobic growth of N.bacter on NO2
Lysis of N.bacter
9 Processes:
Dissolved oxygen O2
Organic matter: readily biodegradable CR, slowly biodegradable CS , inert CI
Nitrogen: NH4+, NO2-, NO3-, N2
Inorganic phosphorus IP
Heterotrophic micro-organisms: XH
Autotropic micro-organisms: Nitrosomonas & Nitrobacter, XAN
12 Components:
cCS c XH
c XH
K X + cCS c XH
cO 2
cCR
f N ,Het c XH
K Het ,O 2 + cO 2 K Het ,CR + cCR
rc3 = DN
K DN ,O 2
K DN , NO 2
cNO 3
cCR
f N ,DN c XH
K DN ,O 2 + cO 2 K DN ,NO 3 + cNO 3 K DN ,NO 2 + cNO 2 K DN ,CR + cCR
(denitrification) - consumes nitrate (NO3-) and readily biodegradable organic matter (CR).
Nitrate is reduced to dinitrogen (N2). Again, ammonium (NH4+) and inorganic phosphorus (IP)
are incorporated in the biomass
rc2 = H
biodegradable organic matter (CR), while ammonium (NH4+) and inorganic phosphorus (IP)
are incorporated in the biomass
rc1 = K h
biodegradable organic matter CR, with a small fraction being converted into inert organic
matter CI. Ammonium (NH4+) and inorganic phosphorus (IP) are released.
Processes
Components
Constructed Wetlands
cO 2
cNH 4
cIP
c XANs
K ANs ,O 2 + cO 2 K ANs , NH 4 + cNH 4 K ANs ,IP + cIP
CHAMBER A
DOWNFLOW
CHAMBER B
UPFLOW
INLET
10
geotextile
OUTLET
rc6 = ANs
oxygen (O2), and produces nitrite (NO2-). Inorganic phosphorus (IP) and a small portion of
ammonium are incorporated in the biomass
rc5 = bH c XH
5. Lysis of heterotrophic bacteria - Lysis produces organic matter (CS, CR, and CI),
rc4 = DN
K DN ,O 2
cNO 2
cCR
f N ,DN c XH
K DN ,O 2 + cO 2 K DN ,NO 2 + cNO 2 K DN ,CR + cCR
Nitrite is reduced to dinitrogen (N2). Again, ammonium (NH4+) and inorganic phosphorus (IP)
are incorporated in the biomass
15
55
15
45
180
cO 2
cNO 2
f N , ANb c XANb
K ANb,O 2 + cO 2 K ANb, NO 2 + cNO 2
50
100
150
200
250
rc8 = ANb
and oxygen (O2), and produces nitrate (NO3-). Ammonium (NH4+) and inorganic
phosphorus (IP) are incorporated in the biomass
181
10
20
30
40
50
60
70
HP1 HYDRUS-PHREEQC
(downflow chamber).
182
Aqueous complexation
Redox reactions
Ion exchange (Gains-Thomas)
Surface complexation diffuse double-layer model and nonelectrostatic surface complexation model
Precipitation/dissolution
Chemical kinetics
Biological reactions
Biogeochemical model
PHREEQC-2.4
10
Al
Na
Time (days)
PHREEQC
Hydrus1D-PHREEQC
0.002
0.004
0.006
0.008
0.01
12
Ca
Cl
15
0E+000
2E-004
4E-004
6E-004
8E-004
Time (days)
Cd
Pb
Zn
Concentration (m ol/l)
12
15
2ADNT
4ADNT
TAT
Degradation
Adsorption Coefficients Kd
[L/kg]:
TNT
3
2ADNT
5
4ADNT
6
Sorption (instantaneous)
TNT
Exchange Species:
Boundary concentration:
Species and Complexes:
Parameters:
Initial concentrations:
a) Initially the 8-cm column contains a solution (with heavy metals) in equilibrium with
the cation exchanger.
b) The column is then flushed with three pore volumes of solution without heavy metals.
(cations - Ca, Mg, Na, K, Cd, Pb, Zn; anions Cl, Br, Al)
Verification of HYDRUS-PHREEQC
HP1 Examples
Concentration (m ol/l)
183
11
50
100
150
200
S1
1e-016
1e-014
1e-012
1e-010
1e-008
1e-006
1e-016
1e-014
50
150
200
250
S4
S3
S2
S1
50
150
Time [hours ]
100
200
250
S4
S3
S2
S1
Breakthrough Curves
S1 TNT
S2 2ADNT
S3 4ADNT
S4 TAT
1e- 016
1e- 014
1e- 012
Time [hours ]
100
Time [hours ]
250
S4
S3
S2
1e- 010
1e-012
1e- 008
1e- 006
1e-010
50 cm
1e-008
1e-006
100 cm
10 cm
-100
0.000000000
-80
-60
-40
-20
-100
-80
-60
-40
-20
C onc [mol/L]
0.000000002
C onc [mol/L]
2.5e-007
T5
T4
T3
0.000000004
5e-007
T10
T9
T8
T7
T1
T2
T6
T0
TAT
2ADNT
0
-100
-80
-60
-40
-20
-100
0.00000000
-80
-60
-40
-20
C onc [mol/L]
5e-009
C onc [mol/L]
0.00000001
1e-008
0.00000002
20
40
60
80
100
Total
SC
Increased U-sorption
Increased deprotonation
pH
CEC
by other cations
U-species replaced
4ADNT
TNT
% U(VI) adsorbed
184
12
151
152
153
Steady-state
157
158
159
160
5 cm depth
Water content variations induce pH variations (dry soil => low pH)
150
3.4
3.6
3.8
4.2
Atmospheric
Boundary condition
Initial condition
8.0x10
-4
1.6x10
-3
(b)
-3
-3
(d)
-3
2.0x10
-9
4.0x10
-9
(f)
Transient
100 year
150 year
200 year
0.0x10
100
75
50
25
50
40
30
20
10
Steady-state
0.0x10
50
40
30
20
10
3.4
Atmospheric
Steady-state
3.6
3.8
pH
4.2
5 cm depth
25 cm depth
1x101
1x102
1x103
1x104
Depth (cm)
Depth (cm)
pH
Depth (cm)
185
13
186
50
100
1x10
200
0
: steady-state
50
100
/ : transient
E-horizon
150
100 cm
200
HP1 Publications
1x10
150
-6
1x10
-6
19 cm
1x10
1x10
1x10-3
1x10-3
1x10
1x10
1x10
SUMMARY
Conclusions
14
Computer Session 10
HP1 Tutorials
Example 1: Transport and Cation Exchange (single pulse)
This example is adapted from Example 11 of the PHREEQC manual [Parkhurst and Appelo,
1999]. We will simulate the chemical composition of the effluent from an 8-cm column
containing a cation exchanger. The column initially contains a Na-K-NO3 solution in equilibrium
with the cation exchanger. The column is flushed with three pore volumes of a CaCl2 solution.
Ca, K and Na are at all times in equilibrium with the exchanger. The simulation is run for one
day; the fluid flux density is equal to 24 cm/d (0.00027777 cm/s).
The column is discretized into 40 finite elements (i.e., 41 nodes). The example assumes that the
same solution is initially associated with each node. Also, we use the same exchanger
composition for all nodes.
The initial solution is Na-K-NO3 solution is made by using 1 x 10-3 M NaNO3 and 2 x 10-4 M
KNO3 M. The inflowing CaCl2 solution has a concentration of 6 x 10-4 M. Both solutions were
prepared under oxidizing conditions (in equilibrium with the partial pressure of oxygen in the
atmosphere). The amount of exchange sites (X) is 1.1 meq/1000 cm soil. The log K constants
for the exchange reactions are defined in the PHREEQC.dat database and do not have to be
therefore specified at the input.
In this example, only the outflow concentrations of Cl, Ca, Na, and K are of interest.
Input
Project Manager
Button "New"
Name: CEC-1
Description: Transport and Cation Exchange, a single pulse
Button "OK"
Main Processes
Heading: Transport and Cation Exchange, a single pulse
Uncheck "Water Flow" (steady-state water flow)
Check "Solute Transport"
Select HP1 (PHREEQC)
Button "Next"
Geometry Information
Depth of the soil profile: 8 (cm)
Button "Next"
Time Information
Time Units:
Seconds (Note that you can also just put it in days, this would also
be OK)
187
Computer Session 10
Final Time:
86400 (s)
Initial Time Step:
180
Minimum Time Step: 180
Maximum Time Step: 180 (Note: constant time step to have the same conditions as in
the original comparable PHREEQC calculations).
Button "Next"
Print Information
Number of Print Times: 12
Button "Select Print Times"
Button "Next"
Print Times
Button: "Default"
Button: "OK"
HP1 Print and Punch Controls
Button: "Next
Water Flow - Iteration Criteria
Lower Time Step Multiplication Factor: 1
Button "Next"
Water Flow - Soil Hydraulic Model
Button "Next"
Water Flow - Soil Hydraulic Parameters
Catalog of Soil Hydraulic Properties: Loam
Qs: 1 (Note: to have the same conditions as in the original comparable PHREEQC
calculations)
Ks: 0.00027777 (cm/s)
Button "Next"
Water Flow - Boundary Conditions
Upper Boundary Condition: Constant Pressure Head
Lower Boundary Condition: Constant Pressure Head
Button "Next"
Solute Transport - General Information
Number of Solutes: 7
Button "Next"
Solute Transport HP1 Components and Database Pathway
Add seven components: Total_O, Total_H, Na, K, Ca, Cl, N(5)
Check: "Create PHREEQC.IN file Using HYDRUS GUI"
Button: "Next"
188
Computer Session 10
Geochemical Model
Define for each node (41 nodes) the geochemical model, i.e., the cation exchange
assemblage X (0.0011 moles / 1000 cm) and equilibrate it with the initial
solution (solution 1001).
EXCHANGE 1-41 @Layer 1@
X 0.0011
-equilibrate with solution 1001
Button: "OK"
Additional Output
Since output is required only for the total concentrations and such output is
available in the automatically generated file obs_node.out, there is not need to
define additional output.
Button: "Next"
189
Computer Session 10
190
Computer Session 10
OUTPUT
Display results for Observation Points or Profile Information. Alternatively, the graph below
can be created using information in the output file obs_nod.out.
0.0014
Concentration [mol/kg]
0.0012
0.001
Cl
0.0008
Ca
Na
0.0006
K
0.0004
0.0002
0
0
14400
28800
43200
57600
72000
86400
Time [s]
191
Computer Session 10
INPUT
Project Manager
Click on CEC-1
Button "Copy"
New Name: CEC-2
Description: Transport and Cation Exchange, multiple pulses
Button "OK", "Open"
Main Processes
Heading:
Transport and Cation Exchange, multiple pulses
Button "Next"
Geometry Information
Button "Next"
Time Information
Time Units:
hours
Final Time:
60 (h)
Initial Time Step:
0.1
Minimum Time Step: 0.1
Maximum Time Step:
0.1
Check Time-Variable Boundary Conditions
Number of Time-Variable Boundary Records:
Button "Next"
Print Information
Number of Print Times: 12
Button "Select Print Times"
Default
Button "OK"
Button "Next"
192
Computer Session 10
Solute Transport HP1 Definitions
Definitions of Solution Composition
Add additional boundary solution compositions with numbers 3002 and 3003.
Define a bottom boundary solution: Solution 4001 pure water
Solution 3002 Boundary solution
-units mmol/kgw
ph 7 charge
Na 1
K 0.2
N(5) 1.2
Ca 5E-3
Cl 1E-2
O(0) 1 O2(g) -0.68
Solution 3003 Boundary solution
-units mmol/kgw
ph 7 charge
Na 1
K 0.8
N(5) 1.8
Ca 5E-3
Cl 1E-2
O(0) 1 O2(g) -0.68
solution 4001 bottom boundary solution
#pure water
Button: "OK"
Button: "Next"
Time-Variable Boundary Conditions
Fill in the time, and the solution composition number for the top boundary
Time
8
18
38
60
cTop
3001
3002
3001
3003
cBot
4001
4001
4001
4001
Computer Session 10
OUTPUT
After the program finishes, explore the output files.
Figures below give the K concentration at different depths in the profile and show the outflow
concentrations. The first pulse is identical to the single pulse project. Then additional solute
pulses of different solution compositions will restart the cation exchange process depending on
the incoming solution composition.
0.0012
0.001
0.0008
0.0006
0.0004
0.0002
0
0
10
20
30
Time (hours)
40
50
60
-6.0 cm
-8.0 cm
-2.0 cm
-4.0 cm
Time series of K concentrations at four depths for the multiplepulse cation exchange example.
0.0012
0.001
0.0008
0.0006
0.0004
0.0002
0
0
10
20
30
Time (hours)
Na
Cl
40
50
60
Ca
194
n
S
Q = hm
S
n
and
m = 5/3
= 1.49
1/ 2
h
Q
q(x,t)
h Q
+
= q ( x, t )
t x
Overland Flow
0.24
0.26
0.28
0.30
0.32
0.34
0.36
100 m
0.38
0.40
0.42
0.44
0
10000
0.5
1.5
2m
8000
1m
4m
4000
Length [cm]
6000
10 m
Analytical solution
1 minutes
2 minutes
4 minutes
10 minutes
15 minutes
2000
0.5
Overland flow
Infiltration
2.5
Overland Flow
X
X
X
X
X
- filtration theory
- colloid facilitated transport
- two-site kinetic sorption
- air-water interface
- site-limited sorption
Depth [cm]
195
15 m
0
196
Aaw
qc
Rc
Dc
c
w
Cc
Sc
qc Cc
x + Rc
w Cc
S
A
C
+ c + aw c = w Dc c
t
t
t
x
x
Colloid Transport
Scstr
kac
kdc
kac
kdc
Rsc
Sc
= w s kac Cc kdc Sc Rsc
t
kdca
Mobile Colloids, Cc
Strained Colloids,
sstr
kstr
kaca
Colloid Transport
Solid
Water
Air
197
Colloid Transport
kac
kdc
Scstr
Scatt
kstr
Rsc
att
c
Sc
S
S
=
+
= w sstr k str Cc + ( w s kac Cc kdc Sc ) Rsc
t
t
t
str
c
kdca
kaca
aca
Aaw
Rac
Aaw c
= w aca kaca Cc Aaw kdca c Rac
t
Colloid Transport
Sc
Scmax
d 50 + x
d 50
sstr =
s = 1
aw
aw
Sw
( S )dS =
aw
n w g
n
porosity [L3L-3]
Sw water saturation [-]
Paw air-water capillary pressure [ML-1T-2]
aw surface tension [MT-2]
h
pressure head [L]
w density of water [ML-3]
g
gravitational acceleration [LT-2]
Aaw =
Sw
h( S )dS
Colloid Transport
Scmax
d50
b
x
Colloid Transport
198
C
S
S
C S
S S
A S
+ e + k + w c mc + c ic + aw c ac
t
t
t
t
t
t
C qC
Cc qcCc Smc
= D
+ w Smc Dc
+R
x
x x
x
x
x
Kd
Dissolved
Contaminant, C
kac
kdc
volumetric water content [L3L-3] (note that we use the entire water
content for the contaminant)
C
dissolved-contaminant concentration in the aqueous phase [ML-3]
Se, Sk contaminant concentration sorbed instantaneously and kinetically to
the solid phase [MM-1]
Smc, Sic, and Sac
contaminant concentrations sorbed to mobile and
immobile (attached to solid and airwater interface) colloids [Mn-1]
R
various chemical and biological reactions [ML-3T-1]
C
S
S
C S
S S
A S
+ e + k + w c mc + c ic + aw c ac
t
t
t
t
t
t
C qC
Cc qcCc Smc
= D
+ w Smc Dc
+R
x
x x
x
x
x
kdic
Kinetically Sorbed
Contaminant, Sk
kaic
kdmc
kamc
kdac
Instantaneously Sorbed
Contaminant, Se
kstr
kaac
kdca
Solid
Water
Contaminant sorbed to
mobile colloids, Smc
kaca
Air
Applications:
Schijven, J., and J. imnek, Kinetic modeling of virus transport at field scale, J. of Contam. Hydrology, 55(1-2),
113-135, 2002.
Bradford, S. A., S. R. Yates, M. Bettehar, and J. imnek, Physical factors affecting the transport and fate of
colloids in saturated porous media, Water Resour. Res., 38(12), 1327, doi:10.1029/2002WR001340, 63.1-63.12,
2002.
Bradford, S. A., J. imnek, M. Bettehar, M. Th. van Genuchten, and S. R. Yates, Modeling colloid attachment,
straining, and exclusion in saturated porous media, Environ. Sci. & Technology, 37(10), 2242-2250, 2003.
Bradford, S. A., M. Bettehar, J. imnek, and M. Th. van Genuchten, Straining and attachment of colloids in
physically heterogeneous porous media, Vadose Zone Journal, 3(2), 384-394, 2004.
Zhang, P., J. imnek, 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.
Bradford, S. A., J. imnek, M. Bettahar, Yadata Tadassa, M. Th. van Genuchten, and S. R. Yates, Straining of
Colloids at Textural Interfaces, Water Resour. Res., W10404, 17 pp, 2005.
Bradford, S. A., J. imnek, M. Bettahar, M. Th. van Genuchten, and S. R. Yates, Significance of straining in
colloid deposition: evidence and implications, Water Resour. Res., 42, W12S15, doi:10.1029/2005WR004791, 16
pp., 2006.
Gargiulo, G., S. A. Bradford, J. imnek, P. Ustohal, H. Vereecken, and E. Klumpp, Transport and deposition of
metabolically active and stationary phase Deinococcus Radiodurans in unsaturated porous media, Environ. Sci.
and Technol., 41(4), 1265-1271, 2007.
Gargiulo, G., S. A. Bradford, J. imnek, P. Ustohal, H. Vereecken, and E. Klumpp, Bacteria transport and
deposition under unsaturated conditions: the role of the matrix grain size and the bacteria surface protein, J.
Contam. Hydrology, 92, 255-273, 2007.
Gargiulo, G., S. A. Bradford, J. imnek, P. Ustohal, H. Vereecken, and E. Klumpp, Bacteria transport and
deposition under unsaturated conditions: the role of bacteria surface hydrophobicity, Vadose Zone Journal, 7(2),
406-419, 2008.
Colloid Transport
199
kac, kdc
Sc
Sic
Smc
kaic, kdic
Ric
S c S ic
= k aic i C k dic S c S ic + w (k ac s + k str str )C c S mc k dc S c S ic + Ric
t
Rac
kaac, kdac
Aaw
kaca, kdca
Sac
Aaw c S ac
= k aac g C Aaw k dac c S ac + w k aca a C c S mc Aaw k dca c S ac + Rac
t
kac, kdc
Rmc
Cc
Smc
kamc, kdmc
kaca, kdca
Rsk
(C)
Sk
Se
S
k = [ (1 f ) (C ) Sk ] + Rsk
t
wCc Smc
C q C S
= w Smc Dc c c c mc + kamc mC w kdmcCc Smc
t
x
x
x
w ( kac s + k str str ) Cc Smc + kdc Sc Sic w kaca a Cc Smc + Aaw kdca c Sac + Rmc
S = Se + Sk
200
Sc
= kac Cc kdc Sc
t
-0.030
-0.025
-0.020
-0.015
-0.010
-0.005
0.000
100
200
300
Time [min]
400
500
600
Time gain as compared to the one processor run (in log2) as a function of the
number of processors np (in log2) for solute transport scenario with 492264 nodes (open
circles) and water flow with atmospheric upper boundary conditions (diamonds).
qc Cc Smc
+ kamc m C kdmc Cc S mc kac Cc S mc + kdc Sc Sic
Sc Sic
= kaic i C kdic Sc Sic + kac Cc S mc kdc Sc Sic
t
Cc S mc
C S
= Dc c mc
t
x
x
S
S
Cc Smc
S S
C S q C S
C
C qC
+ e + k +
+ c ic = D
+ Dc c mc c c mc
t
t
t
t
t
x
x x
x
x
x
C c q c C c
C c
S
+ c = Dc
x
x
x
t
t
Colloid transport:
Water table
MODFLOW Grid
Depth to
Ground
Water
Flux (q)
a: Ground Surface
b: Bottom of Soil Column
Layers
Z1
Rows
ZSURF
K: Hydraulic
Conductivity
K1
K2
K3
K4
K5
K6
K7
K8
K9
K10
K11
K12
Explanation
Columns
9
10 11 12 13
K: Hydraulic Conductivity
K3
K2
K1
Zone 2
Zone 1
Explanation
Zone 1
HYDRUS
Sub-model
Zone 2
Average water
table depths
MODFLOW
Sub-model
Layer 1
Layer 2
Layer 3
Depth
201
Layer 1
Layer 2
MODFLOW Grid
Depth to
Ground
Water
a: Ground Surface
b: Bottom of Soil Column
Flux (q)
Z1
10
324
314
320
3 18
322
1
45 2 3
9
14 13 12 11
Pumping well
316
4
32
2
33
310
312
3 20
330 33 2
7
9 8
11 12 13
15
Inactive cells
Average
water table
depths for
each zone.
Total flux at
the water table
for each zone
(a)
50
S
4
50
60
334.5
144.4
24.3
Legend (in m)
(b)
303.8
70
50
30
ROWS
6
5
Total flux at
the water table
for each zone
110
Average
water table
depths for
each zone.
330
Total flux at
the water table
for each zone
t=2
HYDRUS
(vadose zone)
Average water
table depths
for each zone.
MODFLOW
(ground water)
(seasonal)
t=1
40
start
Meteorological
conditions
(daily)
Time steps
70
10
11
12
13
14
15
10
K: Hydraulic
Conductivity
K1
K2
K3
K4
K5
K6
K7
K8
K9
K10
K11
K12
328
Layer 3
Explanation
150
ZSURF
(c)
18.4
0.3
10 Kilometers
50
140
Depth
end
100
80
11
50
70
7
10 11 9 5 6
120
334 336
330 33
2
3 26
50
336
90
60
33
130
50
202
60
203
N
E
1
2
5
8
No Data
(a)
W
0
Recharge
Discharge
(b)
8 Kilometers
3 Kilometers
1
2
3
4
5
6
7
8
9
10
Zones
MODFLOW zones
used to define
HYDRUS soil
profiles
11
12
13
14
15
16
17
18
19
20
3 Kilometers
204
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