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Modelling of groundwater flow

and solute transport


PGI: Aug. 22-24, 2002
Dr.ir. Gualbert Oude Essink
1. Netherlands Institute of Applied Geosciences
2. Faculty of Earth Sciences, Free University of Amsterdam
Mathematical models in hydrogeology
Summer School
Polish Geological Institute
Delft University of Technology, Civil Engineering: till 1997
Ph.D.-thesis: Impact of sea level rise on groundwater flow regimes
Utrecht University, Earth Sciences: till 2002
Lectures in groundwater modelling and transport processes
Variable-density groundwater flow
Salt water intrusion and heat transport
Netherlands Institute of Applied Geosciences (NITG): till 2004
Salinisation processes in Dutch coastal aquifers
Free University of Amsterdam, Earth Sciences: till 2004
EC-project CRYSTECHSALIN (o.a. with J. Bear)
Crystallisation processes in porous media
NITG: g.oudeessink@nitg.tno.nl
VU: oudg@geo.vu.nl
Curriculum Vitae
Modelling protocol
Discretisation Partial Differential Equation (PDE)
Groundwater flow: MODFLOW
Solute transport: MOC3D
Modelling of groundwater flow
and solute transport
PGI: Aug. 22-24, 2002
Programme (I)
Programme (II)
PGI: Aug. 22-24, 2002
Thursday Augustus 22, 2002:
modelling protocol
Darcys Law, steady state continuity equation
Laplace-equation
Taylor series development
boundary conditions: Dirichlet, Neumann, Cauchy
non-steady state: explicit, implicit, Crank-Nicolson
Friday Augustus 23, 2002:
groundwater flow with MODFLOW: mathematical description
short introduction Graphical User Interface PMWIN
Saturday Augustus 24, 2002:
solute transport with MOC3D: mathematical description
numerical dispersion
The Hydrological Circle
Ten steps of the Modelling Protocol
1. Problem definition
2. Purpose definition
3. Conceptualisation
4. Selection computer code
5. Model design
6. Calibration
7. Verification
8. Simulation
9. Presentation
10. Postaudit

Why numerical modelling?
-:
simplification of the reality
only a tool, no purpose on itself
garbage in=garbage out: (field)data important
perfect fit measurement and simulation is suspicious
Modelling protocol
+:
cheaper than scale models
analysis of very complex systems is possible
a model can be used as a database
simulation of future scenarios
3. Conceptualisation (I)
Model is only a schematisation of the reality

Which hydro(geo)logical processes are relevant?

Which processes can be neglected?

Boundary conditions

Variables and parameters:
subsoil parameters
fluxes in and out
initial conditions
geochemical data

Mathematical equations

Modelling protocol
3. Concept (II): example of salt water intrusion
polder area dunes
Salt Water Intrusion
saline
seepage
natural
groundwater recharge
brackish
fresh
infiltration
sea
extraction
infiltration
freshwater lens
Modelling protocol

Boundary conditions
no flow at bottom
flux in dune area
constant head in polder area
Relevant processes:
groundwater flow in a
heterogeneous porous
medium
solute transport
variable density flow
natural recharge
extraction of groundwater
Negligible processes:
heat flow
swelling of clayey aquitard
non-steady groundwater flow
The Netherlands
4. Selection computer code (II)
Groundwater
computer
codes

Mathematical models Physical models
Analytical models Scale models
Numerical models Analogue models
Deterministic Stochastic
Direct computation Inverse modelling
Saturated flow Unsaturated flow Coupled models
One fluid Two or more fluids Deformation models
Only groundwater flow Dissolved solutes Heat transport
Porous media Fractured rocks
Steady-state Transient
1D 2D 3D
one aquifer multilayered system
Discrete fracture models
Dual porosity models
-Monte Carlo simulation
-Random Walk model
-Optimalisation technique
-Pumping tests
-faults
-joints
-salt water: density-dependent
-chemical reactions
-contaminant transport
Hemker (1994)
4. Selection computer code
There are numerous good groundwater computer
codes available, so dont make your own code!
See the internet, e.g.:

U.S. Geological Survey: water.usgs.gov/nrp/gwsoftware/
Scientific Software Group: www.scisoftware.com/
Waterloo Hydrogeologic: www.flowpath.com/
www.groundwatersoftware.com/newsletter.htm
Groundwater Digest: groundwater@groundwater.com
5. Model design (I)
Conditions:
initial conditions
boundary conditions:
1. Dirichlet: head
2. Neumann: flux, e.g., no flow
3. Cauchy/Robin: mixed boundary condition
Modelling protocol
Choice grid Ax:
depends on natural variation
in the groundwater system
concept model
data collection
Choice time step At
5. Model design (II): example
Geometry, subsoil parameters, boundary conditions
-20
-70

-90
-170
0 1500
5500 9500 12500
1000
10
Holocene aquitard
Length of the geohydrologic system, [km]
Sand-dunes
Amsterdam Waterworks
Haarlemmermeer polder Rijnland polders
Middle aquifer
Deep aquifer
No flow boundary
Constant
piezometric
level
Extraction points
Sea
No flow boundary
k=30 m/day
c=800 d
k=20 m/day
c=4400 d
-0.15m
-0.60m -5.50m
natural groundwater recharge
420 mm/year
rate varies
Phreatic aquifer
Loam layer
k=10 m/day
C
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p
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o

N
.
A
.
P
.
,

[
m
]
Modelling protocol
5. Model design (III): choice time step At
Modelling protocol
month
(km)
log time (years)
log space
W
A
T
E
R
S
O
I
L
A
I
R
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e
a
s

+

o
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s
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6
5
4
3
2
1
0
-1
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hour day week century
6. Calibration (I)
Fitting the groundwater model: is your model okay?

trial and error
automatic parameter estimation/inverse modelling
(PEST, UCODE)
Modelling protocol
6. Calibration (II): example
Measured and computed freshwater heads
-6
-5
-4
-3
-2
-1
0
1
2
-6 -5 -4 -3 -2 -1 0 1 2
measured freshwater head [m]
c
o
m
p
u
t
e
d

f
r
e
s
h
w
a
t
e
r

h
e
a
d

[
m
]
4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21
model layer
Modelling protocol
6. Calibration (III): example
Measured and computed freshwater heads

95 useful observation wells
maximum measured head in area: +1.83 m
minimum measured head in area: -4.98 m


average (measured -computed) = -0.04 m
average absolute|measured -computed| = 0.34 m
standard deviation = 0.46 m
Modelling protocol
6. Calibration: errors during modelling protocol
Wrong model concept
resistance layer not considered
heat transport on groundwater flow not considered ( not constant)

Incomplete equations
decay term of solute transport not considered

Inaccurate parameters and variables

Errors in computer code

Numerical inaccuracies
At, At, numerical dispersion
Modelling protocol
7. Verification: testing the calibrated model
verification problem: there is always a lack of data
Modelling protocol
1D, 2D -->3D
stationary dataset --> non-steady state simulation
9. Presentation
Simulation of scenarios

Computation time depends on:
computer speed
size model
efficiency compiler
output format
8. Simulation
Modelling protocol
10. Postaudit
Postaudit:
analysing model results after a long time

Anderson & Woessner(92):
four postaudits from the 1960s

Errors in model results are mainly caused by:
wrong concept
wrong scenarios

Modelling protocol
Modelling
scheme
Modelling protocol
Anderson & Woessner
(1992)
A|
|
1
|
2
A
Q
L
reference level
Q
I. Darcys law (1856)
2 1
| | Q
L
Q
1

A Q
L
A Q
2 1
| |

gives
L
KA Q
2 1
| |
=
where K= hydraulic conductivity [L/T ]
Discretisation PDE
II. Darcys Law
Discretisation PDE
In pressures:
x
p
q
x
x
c
c
=

k
y
p
q
y
y
c
c
=

k
|
.
|

\
|
+
c
c
= g
z
p
q
z
z

k
Definition piezometric head:
( ) z g p z
g
p
= + = |

|
ground surface (grondoppervlak)
filter
|
=piezometric head
(stijghoogte)
water table (grondwaterspiegel)
h= =pressure head
(drukhoogte)
p
g
z=elevation head
(plaatshoogte)
q=Darcian specific discharge [L/T]
|=piezometric head [L]
p=pressure [M/LT
2
]
k=intrinsic permeability [L
2
]
=dynamic viscosity [M/LT]
=density [M/L
3
]
g=gravitaty [L/T
2
]
k
i
=hydraulic conductivity [L/T]
III. Darcys Law
Discretisation PDE
if then:
i
i
k
g
=

k
gives
x
k q
x x
c
c
=
|
y
k q
y y
c
c
=
|
z
k q
z z
c
c
=
|
x
g
q
x
x
c
c
=
|

k
y
g
q
y
y
c
c
=
|

k
z
g
q
z
z
c
c
=
|

k
Gives:
Analogy physical processes
x
k q
c
c
=
|
x
V
i
c
c
= o
x
T
h
c
c
=
Discretisation PDE
Continuity equation: steady state
z
y
Ay
x
Ax
Az
A A q y z
A A q y z
A A q x y
A A q x z
A A q x y
z
y
Ay
x2
Ax
Az
A A q x z
x1
z1
z2
y2
y1
0 =
c
c
+
c
c
+
c
c
z
q
y
q
x
q
z
y
x

Mass balance
[M T
-1
]
Discretisation PDE
=density [M L
-3
]
Steady state groundwater flow equation
(PDE=Partial Differential Equation)
0 =
c
c
+
c
c
+
c
c
z
q
y
q
x
q
z
y
x

+
Continuity equation
If k
i
=constant and =constant then:
0
2
2
2
2
2
2
=
c
c
+
c
c
+
c
c
z y x
| | |
Laplace equation
0
2
= V |
Discretisation PDE
x
k q
x x
c
c
=
|
y
k q
y y
c
c
=
|
z
k q
z z
c
c
=
|
Flow equation (Darcys Law)
0 =
c
|
.
|

\
|
c
c
c
+
c
|
|
.
|

\
|
c
c
c
+
c
|
.
|

\
|
c
c
c
z
z
k
y
y
k
x
x
k
z
y
x
|

=
Groundwater flow equation
|
|
.
|

\
|
+
c
c
A O +
A

=
c
c
+

3
3
2
1 1
6
1
2 x
x
x x
i i i i
| | | |
Taylor series development (I)
+
c
c
A +
c
c
A +
c
c
A +
c
c
A + =
+
4
4
4
3
3
3
2
2
2
1
24
1
6
1
2
1
x
x
x
x
x
x
x
x
i i i i
i i
| | | |
| |
+
c
c
A +
c
c
A
c
c
A +
c
c
A =

4
4
4
3
3
3
2
2
2
1
24
1
6
1
2
1
x
x
x
x
x
x
x
x
i i i i
i i
| | | |
| |
+
c
c
A +
c
c
A =
+
3
3
3
1 1
3
1
2
x
x
x
x
i i
i i
| |
| |
-
Discretisation PDE
Best estimate of |
i+1
is based on |
i
+
c
c
A +
c
c
A +
c
c
A +
c
c
A + =
+
4
4
4
3
3
3
2
2
2
1
24
1
6
1
2
1
x
x
x
x
x
x
x
x
i i i i
i i
| | | |
| |
+
c
c
A +
c
c
A
c
c
A +
c
c
A =

4
4
4
3
3
3
2
2
2
1
24
1
6
1
2
1
x
x
x
x
x
x
x
x
i i i i
i i
| | | |
| |
|
|
.
|

\
|
+
c
c
A O +
A
+
=
c
c
+

4
4
2
2
1 1
2
2
12
1 2
x
x
x x
i i i i i
| | | | |
Taylor series development (II)
+
c
c
A +
c
c
A + = +
+
4
4
4
2
2
2
1 1
12
1
2
x
x
x
x
i i
i i i
| |
| | |
+
Discretisation PDE
Laplace equation in 2D
0 0
2
2
2
2
2
=
c
c
+
c
c
= V
y x
| |
|
2
, 1 , , 1
2
,
2
2
x x
j i j i j i j i
A
+
=
c
c
+
| | | |
Discretisation in x-direction (i ):
2
1 , , 1 ,
2
,
2
2
y y
j i j i j i j i
A
+
=
c
c
+
| | | |
Discretisation in y-direction (j ):
0
2 2
2
1 , , 1 ,
2
, 1 , , 1
=
A
+
+
A
+
+ +
y x
j i j i j i j i j i j i
| | | | | |
If Ax = Ay then:
0 4
1 , 1 , , , 1 , 1
= + + +
+ + j i j i j i j i j i
| | | | |
4
1 , 1 , , 1 , 1
,
+ +
+ + +
=
j i j i j i j i
j i
| | | |
| Fivepoint operator
Discretisation PDE
Fivepoint operator (I): constant head example
|
Constant head boundary
1 2 3 4 5
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
i
j
6 7 8 9 10
4
1 , 1 , , 1 , 1
,
+ +
+ + +
=
j i j i j i j i
j i
| | | |
|
4
8 18 12 14
13
| | | |
|
+ + +
=
Discretisation PDE
Fivepoint operator (II): no-flow example
4
2 10 5 7
6
| | | |
|
+ + +
=
0 =
c
c
=
y
k q
|
2 10
2 10
2
| |
| | |
=
A

=
c
c
y y
4
2
10 5 7
6
| | |
|
+ +
=
|
1
| | |
3 4 2
|
5
| | |
7 8 6
|
9
| | |
11 12 10
horizontal no-flow boundary
undefined
|
Ax
Ay
| x
y
Nodes on the edges of an element
Discretisation PDE
Fivepoint operator (III): example
4
1 , 1 , , 1 , 1
,
+ +
+ + +
=
j i j i j i j i
j i
| | | |
|
Hydraulic conductivity k=10 m/dag
Thickness aquifer D=50m
Characteristics:
Groundwater recharge N=0 mm/dag
BOUNDARY 1: no-flow near the mountains
Boundary conditions
BOUNDARY 2: linear from 100 m (near mountains) to 0 m (near sea)
BOUNDARY 3: constant seawater level of 0 m
BOUNDARY 4: no-flow
Discretisation PDE
Fivepoint operator (IV): example
4
1 , 1 , , 1 , 1
,
+ +
+ + +
=
j i j i j i j i
j i
| | | |
|
On BOUNDARY 1:
4
2
1 , , 1 , 1
,
+ +
+ +
=
j i j i j i
j i
| | |
|
On BOUNDARY 4:
4
2
1 , 1 , , 1
,
+ +
+ +
=
j i j i j i
j i
| | |
|
Discretisation PDE
EXCEL example!
Fivepoint operator (V): effect convergence criterion
Discretisation PDE
Solution I:
Initial estimate head=50m
Convergence-criterion=1m
Number of iterations=13
Head 1=29,17m
Head 2=25,11m
Solution II:
Initial estimate head=50m
Convergence-criterion=0.01m
Number of iterations=74
Head 1=20,67m
Head 2=23.07m
Discretisation PDE
Numerical schemes: iterative methods
1. Jacobi iteration: only old values
( )
n
j i
n
j i
n
j i
n
j i
n
j i 1 , 1 , , 1 , 1
1
,
4
1
+ +
+
+ + + = | | | | |
( )
1
1 , 1 ,
1
, 1 , 1
1
,
4
1
+
+
+
+
+
+ + + =
n
j i
n
j i
n
j i
n
j i
n
j i
| | | | |
Gauss-Siedel iteration: also two new values
( ) ( )
1
1 , 1 ,
1
, 1 , 1 ,
1
,
4
1
+
+
+
+
+
+ + + + =
n
j i
n
j i
n
j i
n
j i
n
j i
n
j i
| | | |
,
| , |
( )
n
j i
n
j i
r
,
1
,
| | = A
+
r
n
j i
n
j i
A + =
+
,
1
,
| |

Overrelaxation:
Non-steady state groundwater flow equation
0 =
c
|
.
|

\
|
c
c
c
+
c
|
|
.
|

\
|
c
c
c
+
c
|
.
|

\
|
c
c
c
z
z
k
y
y
k
x
x
k
z
y
x
|

Multiply with constant thickness D of the aquifer gives:


W
t
S
z
T
y
T
x
T +
c
c
=
c
c
+
c
c
+
c
c | | | |
2
2
2
2
2
2
S=elastic storage coefficient [-]
T=kD= transmissivity [L
2
/T]
x
k q
x
c
c
=
|
y
k q
y
c
c
=
|
z
k q
z
c
c
=
|
Flow equation (Darcys Law)
' W
t
S
z
q
y
q
x
q
s
z
y
x
+
c
c
=
c
c
+
c
c
+
c
c |


+
Non-steady state continuity equation
=
S
s
=specific storativity [1/L]
W=source-term
' W
t
S
z
z
k
y
y
k
x
x
k
s
+
c
c
=
c
|
.
|

\
|
c
c
c
+
c
|
|
.
|

\
|
c
c
c
+
c
|
.
|

\
|
c
c
c
|
|
|
|
Groundwater flow equation
non-steady state
Explicit numerical 1D solution (I)
One-dimensional non-steady state groundwater flow equation:
N
x
T
t
S +
c
c
=
c
c
2
2
| |
Properties:
direct solution
can be numerical instable
t t
t
i
t t
i i
A

~
c
c
A +
| | |
Explicit (forwards in space):
2
1 1
2
2
2
x x
t
i
t
i
t
i i
A
+
~
c
c
+
| | | |
( )
t
i
t
i
t
i
t
i
t t
i
x S
t T
S
t N
1 1
2
2
+
A +
+
A
A
+
A
+ = | | | | |
non-steady state
Explicit numerical 1D solution (II): example
Subsoil parameters:
storage=1/3
T=kD=10 m
2
/day
N=0.001 m/day
0 =
c
|
.
|

\
|
c
c
c
+
c
|
|
.
|

\
|
c
c
c
+
c
|
.
|

\
|
c
c
c
z
z
k
y
y
k
x
x
k
z
y
x
|

Numerical parameters: two sets


timestep At=1 day & At=10 days
length step Ax=10m
NAt/=0.003 m & 0.03 m
TAt/Ax
2
=0.3 & 3
( )
t
i
t
i
t
i
t
i
t t
i
x
t T t N
1 1
2
2
+
A +
+
A
A
+
A
+ = | | |

| |

( )
t
i
t
i
t
i
t
i
t t
i 1 1
2 3 . 0 003 . 0
+
A +
+ + + = | | | | |
( )
t
i
t
i
t
i
t
i
t t
i 1 1
2 3 03 . 0
+
A +
+ + + = | | | | |
I.
II.
Groundwater flow in aquifer between two ditches:
100m
1
0
m
Neerslag N=1mm per dag
Ax=10m
sloot sloot
Freatische berging =1/3
|
1
|

=
1
0
m
2
|
3
|
1
1
initieel
ditch ditch
recharge=1mm/day
phreatic storage=1mm/day Ax=10
non-steady state
EXCEL example!
Explicit numerical 1D solution (III): stability analysis
( )
t
i
t
i
t
i
t
i
t t
i
x
t T t N
1 1
2
2
+
A +
+
A
A
+
A
+ = | | |

| |
non-steady state
c | + =10
t
i
c | | = =
+
10
1 1
t
i
t
i
( )
|
|
.
|

\
|
A
A
+ =
A
A
+ + =
A +
2 2
4 1 10 4 10
x
t T
x
t T
t t
i

c c

c |
1 4 1
2
<
A
A

x
t T

1 4 1 1 4 1
2 2
>
A
A
<
A
A

x
t T
x
t T


5 . 0 0
2
<
A
A
> A
x
t T
t

Suppose:
Implicit numerical solution
Implicit (backwards in space):
One-dimensional non-steady groundwater flow equation
(now no source-term W):
2
2
x
T
t
S
c
c
=
c
c | |
t t
t
i
t t
i i
A

~
c
c
A +
| | |
2
1 1
2
2
2
x x
t t
i
t t
i
t t
i i
A
+
~
c
c
A +

A + A +
+
| | | |
Characteristics:
not a direct solution
solving with matrix A|=R
numerical always stable
needs more memory
t
i
t t
i
t t
i
t t
i
t T
x S
t T
x S
| | | |
A
A
= +
|
|
.
|

\
|
A
A
+
A +

A + A +
+
2
1
2
1
2
non-steady state
Crank-Nicolson numerical solution
Crank-Nicolson (central in space): o=0.5
One-dimensional non-steady state groundwater flow equation
(now no source term W):
2
2
x
T
t
S
c
c
=
c
c | |
t t
t
i
t t
i i
A

~
c
c
A +
| | |
Characteristics:
solving as implicit
stable with temporarily oscillations
( )
|
|
.
|

\
|
A
+
+
|
|
.
|

\
|
A
+
~
c
c
+
A +

A + A +
+
2
1 1
2
1 1
2
2
2
1
2
x x x
t
i
t
i
t
i
t t
i
t t
i
t t
i i
| | |
o
| | |
o
|
t
i
t
i
t
i
t t
i
t t
i
t t
i
t T
x S
t T
x S
1
2
1 1
2
1
2 2 2 2
+
A +

A + A +
+

|
|
.
|

\
|
A
A
+ = +
|
|
.
|

\
|
A
A
+ | | | | | |
non-steady state
Numerical schemes
t
t+ t A
unknown
known
explicit: forward in time
t
unknown
known
implicit: backward in time
i-1
i-1 i+1
i+1 i
i
t
unknown
known
Crank-Nicholson: central in time
i-1 i+1 i
t+ t A
t+ t A
non-steady state
MODFLOW
MODFLOW
a modular 3D finite-difference ground-water flow model

(M.G. McDonald & A.W. Harbaugh, from 1983 on)

USGS, public domain
non steady state
heterogeneous porous medium
anisotropy
coupled to reactive solute transport
MOC3 (Konikow et al, 1996)
MT3D, MT3DMS (Zheng, 1990)
RT3D
easy to use due to numerous Graphical User Interfaces (GUIs)
PMWIN, GMS, Visual Modflow, Argus One, Groundwater Vistas, etc.
Nomenclature MODFLOW element
row (i)
column (j)
layer (k)
NCOL
NROW
NLAY
Ar
Ac
Av
Ay
Ax
Az
layer direction
column direction
i
k
j
row direction
MODFLOW
MODFLOW: start with water balance of one element [i,j,k]
Az
Ay
i,j,k-1
Ax
i-1,j,k
i,j+1,k
i,j-1,k
i,j,k
i,j,k+1
i+1,j,k
MODFLOW
Continuity equation (I)
V
t
S Q
s i
A
A
A
=

|
In - Out = Storage
MODFLOW
t
S W
z
k
z y
k
y x
k
x
s zz yy xx
c
c
=
|
.
|

\
|
c
c
c
c
+
|
|
.
|

\
|
c
c
c
c
+
|
.
|

\
|
c
c
c
c | | | |
Continuity equation (II)
V
t
S Q
s i
A
A
A
=

|
V
t
SS
Q Q Q Q Q Q Q
t t
k j i
t
k j i
k j i
k j i ext k j i k j i k j i k j i k j i k j i
A
A

=
+ + + + + +
A +
+ + +
, , , ,
, ,
, , , 2 / 1 , , 2 / 1 , , , , 2 / 1 , , 2 / 1 , 2 / 1 , , 2 / 1 ,
| |
MODFLOW
Ay
j
Ax
Az
k
Ay
Ax
Az
Q
i-1/2,j,k
i
Q
i+1/2,j,k
Q
i,j+1/2,k
Q
i,j-1/2,k
Q
i,j,k-1/2
Q
i,j,k+1/2
Q
ext,i,j,k
In = positive
Flow equation (Darcys Law)
x
z y k Q
k j i k j i
k j i k j i
A

A A =


, , , 1 ,
, 2 / 1 , , 2 / 1 ,
| |
MODFLOW
( )
k j i k j i k j i k j i
CR Q
, , , 1 , , 2 / 1 , , 2 / 1 ,
| | =

where is the conductance [L
2
/T]
x
z y k
CR
k j i
k j i
A
A A
=

, 2 / 1 ,
, 2 / 1 ,
x
k surf ace q surf ace Q
c
c
= =
|
* *
Az
element i,j-1,k element i,j,k
Ax
Ay
i,j-1,k
|
i,j,k
|
i,j-1/2,k
Q
Groundwater flow equation
MODFLOW
( )
k j i k j i k j i k j i
CR Q
, , , 1 , , 2 / 1 , , 2 / 1 ,
| | =

( )
k j i k j i k j i k j i
CR Q
, , , 1 , , 2 / 1 , , 2 / 1 ,
| | =
+ + +
( )
k j i k j i k j i k j i
CC Q
, , , , 1 , , 2 / 1 , , 2 / 1
| | =

( )
k j i k j i k j i k j i
CC Q
, , , , 1 , , 2 / 1 , , 2 / 1
| | =
+ + +
( )
k j i k j i k j i k j i
CV Q
, , 1 , , 2 / 1 , , 2 / 1 , ,
| | =

( )
k j i k j i k j i k j i
CV Q
, , 1 , , 2 / 1 , , 2 / 1 , ,
| | =
+ + +
Ay
j
Ax
Az
k
Ay
Ax
Az
Q
i-1/2,j,k
i
Q
i+1/2,j,k
Q
i,j+1/2,k
Q
i,j-1/2,k
Q
i,j,k-1/2
Q
i,j,k+1/2
Q
extern
V
t
SS
Q Q Q Q Q Q Q
t t
k j i
t
k j i
k j i
k j i ext k j i k j i k j i k j i k j i k j i
A
A

=
+ + + + + +
A +
+ + +
, , , ,
, ,
, , , 2 / 1 , , 2 / 1 , , , , 2 / 1 , , 2 / 1 , 2 / 1 , , 2 / 1 ,
| |
Takes into account all external sources
MODFLOW
k j i
t t
k j i k j i k j i ext
Q P Q
, , , , , , , , ,
' + =
A +
|
The term
k j i ext
Q
, , ,
Rewriting the term:
Th MODFLOW Groundwater flow equation
MODFLOW
( )
( )
( )
V SS SC
t SC Q RHS
t SC P HCOF
with
RHS CV CC CR
HCOF CV CC CR CR CC CV
CR CC CV
k j i k j i
t
k j i k j i k j i k j i
k j i k j i k j i
k j i
t t
k j i k j i
t t
k j i k j i
t t
k j i k j i
t t
k j i k j i k j i k j i k j i k j i k j i k j i
t t
k j i k j i
t t
k j i k j i
t t
k j i k j i
A =
A =
A =
= + + +
+ +
+ +
A +
+ +
A +
+ +
A +
+ +
A +
+ + +
A +

A +

A +

, , , ,
, , , , , , , ,
, , , , , ,
, , 1 , , 2 / 1 , , , , 1 , , 2 / 1 , 1 , , 2 / 1 ,
, , , , 2 / 1 , , , , 2 / 1 , 2 / 1 , , 2 / 1 , , , 2 / 1 2 / 1 , ,
, 1 , , 2 / 1 , , , 1 , , 2 / 1 1 , , 2 / 1 , ,
1
/ 1 '
/ 1
:
|
| | |
|
| | |
V
t
SS
Q Q Q Q Q Q Q
t t
k j i
t
k j i
k j i
k j i ext k j i k j i k j i k j i k j i k j i
A
A

=
+ + + + + +
A +
+ + +
, , , ,
, ,
, , , 2 / 1 , , 2 / 1 , , , , 2 / 1 , , 2 / 1 , 2 / 1 , , 2 / 1 ,
| |
k j i
t t
k j i k j i k j i ext
Q P Q
, , , , , , , , ,
' + =
A +
|
and:


gives:
Boundary conditions in MODFLOW (I)
Numeric model
0 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 0
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0
0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0
0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0
0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0
0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0
0 0 0 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0
aquifer boundary
area of constant head
area where heads vary with time
MODFLOW
Example of a system with three types of boundary conditions
Boundary conditions in MODFLOW (II)
For a constant head condition: IBOUND<0
For a no flow condition: IBOUND=0
For a variable head: IBOUND>0
MODFLOW
Packages in MODFLOW
MODFLOW
1. Well package
2. River package
3. Recharge package
4. Drain package
5. Evaporation package
6. General head package
1. Well package
MODFLOW
k j i well
Q Q
, ,
=
Example: an extraction of 10 m
3
per day should be inserted
in an element as:
10
, , ,
=
k j i ext
Q
(in = positive)
k j i
t t
k j i k j i k j i ext
Q P Q
, , , , , , , , ,
' + =
A +
|
10 '
, ,
=
k j i
Q
2. River package (I)
MODFLOW
|
|
.
|

\
|

=
M
KLW Q
k j i riv
riv
, ,
| |
M
|
riv
|
i,j,k
element i,j,k
M
element i,j,k
river gains water
RBOT
|
riv
( )
k j i riv riv
M
KLW
Q
, ,
| | = ( )
k j i riv riv riv
C Q
, ,
| | =

river loses water


river bottom
2. River package (II)
MODFLOW
Example: the river conductance C
riv
is 20 m
2
/day and the
rivel level=3 m, than this package should be inserted in an
element as:
( )
k j i k j i ext
Q
, , , , ,
3 20 | =
k j i
t t
k j i k j i k j i ext
Q P Q
, , , , , , , , ,
' + =
A +
|
20 and 60 '
, , , ,
= =
k j i k j i
P Q
( )
k j i riv riv riv
C Q
, ,
| | =
2. River package (III)
MODFLOW
where is the

conductance [L
2
/T] of the river
M
KLW
C
riv
=
L=length of reach
M=thickness of riverbed
K=hydraulic conductivity
of riverbed
river
W=width of the riverbed
Determine the conductance of the river in one element:
2. River package (IV)
MODFLOW
Leakage to the groundwater system
M
|
riv
|
i,j,k
element i,j,k
RBOT
Special case:

if |
i,j,k
<RBOT, then
( ) RBOT C Q
riv riv riv
= |
2. River package (V)
MODFLOW
|
|
|
|
|
i
,
j
,
k
i
,
j
,
k
r
i
v











i
,
j
,
k
r
i
v
<
R
B
O
T



R
B
O
T
<
<
>
elevation of the bottom
of the river bed RBOT
River stage
L
o
s
i
n
g

r
i
v
e
r



















G
a
i
n
i
n
g

r
i
v
e
r
h
e
a
d


i
n

e
l
e
m
e
n
t

i
,
j
,
k

(
L
)
|
Leakage through river bed
Into the aquifer Out of the aquifer
River
3. Recharge package
MODFLOW
y x I Q
rec
A A =
4. Drain package
MODFLOW
drain elevation
h
e
a
d


i
n

e
l
e
m
e
n
t

i
,
j
,
k

(
L
)
|
Leakage into a drain
No leakage into drain Leakage into drain
leakage rate
leakage rate=0
Drain
( ) d C Q
k j i drn drn
=
, ,
|
0 =
drn
Q
Special case:

if |
i,j,k
< d than
|
i,j,k
element i,j,k
d
|
i,j,k
drain
C
d
5. Evapotranspiration package
MODFLOW
Maximum ET rate
ET rate=0
EXEL=extinction elevation
SURF=ET surface elevation







E
X
D
P
=
e
x
t
i
n
c
t
i
o
n

d
e
p
t
h
h
e
a
d


i
n

e
l
e
m
e
n
t

i
,
j
,
k

(
L
)
|
Evapotranspiration (ET)
Evapotranspiration
6. General head boundary package
MODFLOW
( )
k j i ghb ghb ghb
C Q
, ,
| | =
h
e
a
d


i
n

e
l
e
m
e
n
t

i
,
j
,
k

(
L
)
|
Flow to a general head boundary
Flow into the element Flow out of the element
slope=conductance between
element and boundary
General head boundary
|
i,j,k
element i,j,k
|
ghb
C
ghb
Time indication MODFLOW
ITMUNI=1: seconde
ITMUNI=2: minute
ITMUNI=3: hour
ITMUNI=4: day
ITMUNI=5: year
MODFLOW
MODFLOW: implementation of geology
Vcont = vertical leakage [T
-1
]:

vertical hydraulic conductivity / thickness element
MODFLOW
kD = transmissivity [L
2
T
-1
]:

horizontal hydraulic conductivity * thickness element
Layertypes in MODFLOW (LAYCON): 4*
I. LAYCON=0

Confined: T=kD=constant

Storage in element:


t
SA Q
t
k j i
t t
k j i
A

=
A
, , , ,
| |
MODFLOW
II. LAYCON=1
t
A Q
t
k j i
t t
k j i
A

=
A
, , , ,
| |

TOP when BOT TOP k T


k j i
> =
, ,
) ( |
TOP BOT when BOT k T
k j i k j i
s s =
, , , ,
) ( | |
BOT when T
k j i
s =
, ,
0 |
BOT
situation b.
TOP
situation a.
situation c.
|
i,j,k
MODFLOW
Unconfined: T=variable











Storage in element:
II. LAYCON=2
t
TOP
A S
t
TOP
A S Q
t
k j i
t t
k j i
A

+
A

=
A
, ,
2
, ,
1
| |
S use then TOP if
t t
k j i
>
A
, ,
|
BOT
TOP
|
i,j,k
| use then TOP if
t t
k j i
<
A
, ,
MODFLOW
Confined or unconfined: T=kD=constant

Storage in element:
II. LAYCON=3
MODFLOW
Confined of unconfined: T=variable as with LAYCON=1

Storage in element as with LAYCON=2
Solving of the MODFLOW matrix
MODFLOW
{ 1 NCOLNCOL*NROW { 1 NCOL NCOL*NROW
LU-decomposition
R A = | R LU = | rewriting as
Files in MODFLOW: infile.nam file
MODFLOW
{ 1 NCOLNCOL*NROW { 1 NCOL NCOL*NROW
INFILE.NAM
list 16 ext.lst
bas 95 ext.bas
bcf 11 ext.bcf
sip 19 ext.sip
wel 12 ext.wel
conc 33 ext_moc.nam
Additional information (good documentation):
MODFLOW: http://water.usgs.gov/nrp/gwsoftware/modflow.html
MOC3D: http://water.usgs.gov/nrp/gwsoftware/moc3d/moc3d.html

Files in MODFLOW: *.bas file
MODFLOW
{ 1 NCOLNCOL*NROW { 1 NCOL NCOL*NROW
EXT.BAS
Groundwater extraction
NLAY NROW NCOL NPER ITMUNI
1 19 19 1 1
FREE
0 1 ; IAPART,ISTRT
95 1(19I3) 3 ; IBOUND1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
0.00 ; HNOFLO
95 1.0(19F5.0) 1 ; HEAD1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
86400.0 20 1.0 ; PERLEN,NSTP,TSMULT
end
EXT.SIP
500 5 ; MXITER,NPARM SIP Input
1. 0.0001 0 0.001 0 ; ACCL,HCLOSE,IPCALC,WSEED,IPRSIP
Files in MODFLOW: *.sip file
Files in MODFLOW: *.bcf file
MODFLOW
{ 1 NCOLNCOL*NROW { 1 NCOL NCOL*NROW
EXT.BCF
0 0 0.0 0 0.0 0 0 ISS,IBCFBD BCF Input
0 LAYCON
0 1.0 TRPY
0 50.0 DELR
0 50.0 DELC
0 0.00075 Sf1
0 0.0023 TRAN1
EXT.WEL
1 0 AUXILIARY CONC CBCALLOCATE MXWELL,IWELBD
1 ITMP (NWELLS)
1 10 10 -0.004 2.5E3 ; k i j q c
-1
1 ITMP (NWELLS)
1 8 7 -0.004 2.5E3 ; k i j q c
Files in MODFLOW: *.wel file
Variable density models:

1. Hypothetical cases:
interface between fresh and salt
evolution of a freshwater lens
Henry case
Hydrocoin
Elder (heat transport)
Rayleigh

2. Real cases in the Netherlands:
Island of Texel
Water board of Rijnland
Province of North-Holland
Wieringermeerpolder
Board 14 basin
MODFLOW: examples of cases
MODFLOW
{ 1 NCOLNCOL*NROW { 1 NCOL NCOL*NROW
Formula of Theis (1935)
r
Q
Q
0
D
t=0
t=t
2
t=t
1
heads of the
confined aquifer
confined
Solution:
t
s
S
r
s
r r
s
kD
c
c
c
c
c
c
=
|
|
.
|

\
|
+
1
2
2
), (
4
2
u W
kD
Q
s
o
t
=
t
r
kD
S
u
2
2
4
=
}


=
2
2
2
2
2
) (
u
u
du
u
e
u W
Non-steady state groundwater flow towards an extraction well
PDE:
If u is small, than W(u2)=2ln(0.75/u)
Formula of Theis: data
Non-steady state groundwater flow towards an extraction well

-one layer: NLAY=1
-in the horizontal plane: 19*19 elements of 50*50 m
2

-initial head is 0 m
-hydraulic conductivity k is 4 m/d
-porosity n
e
=0.25
-T=kD=0.0023 m
2
/s (or 200 m
2
/d), so D=50 m
-non-steady state: specific storativity S
s
=0.000015 m
-1

-elastic storagecoefficient S=0.00075
-extraction in element [i,j,k]=[10,10,1] with Q=345.6 m
3
/d
-timestep: 1 day divided in 20 steps
-three observation points on x=175, 375 and 475 m (y=475 m)
-top systeem is 0 m M.S.L, bottom is -50 m M.S.L.
Groundwater movement near salt domes:
The Hydrocoin case (I)
Distance ( ) x m
constant concentration boundary
p Pa =0
0 300 600 900
no-flow
D
e
p
t
h


(
)
z
m
0
300
no-flow
salt dome ( =1, =1200 ) C kg/m
initial condition: C
C kg/m =0, =1000
3
specified pressure boundary
no-flow
no-flow
no-flow
p Pa =10
5
3
s
o
Groundwater movement near salt domes:
The Hydrocoin case (II)
Salt fraction:
Distance ( ) x m
constant concentration boundary
p Pa =0
0 300 600 900
no-flow
D
e
p
t
h


(
)
z
m
0
300
no-flow
salt dome ( =1, =1200 ) C kg/m
initial condition: C
C kg/m =0, =1000
3
specified pressure boundary
no-flow
no-flow
no-flow
p Pa =10
5
3
s
o
Schematisation Dutch coastal aquifer system
Present ground surface in the Netherlands and position polder
Beemster 1608-1612
Wormer 1625-1626
Schermer 1633-1635
Purmer 1618-1622

Haarlemmermeer
polder 1850-1852
Wieringermeer polder
~1930
Flevo polders 1950-60s
Depth saline-fresh interface (150 mg Cl-/l)
Noordzee
0 25 50 75 100 km
<100m
>200m
100-200m
Belgium
Germany
Den Haag
Rotterdam
Amsterdam
W
a
d
d
e
n
z
e
e
Development of the Dutch polder area
streams in the low lands
swampy lands
primitively drained
polder
boezem
1-2 m below
mean sea level
pumping station
2.5-4.0 m below
mean sea level
polder
polder
boezem
boezem
deep polder
polder
A
B
C
D
E
F
Past and future sea level rise in the Netherlands
s
e
a

l
e
v
e
l

w
i
t
h

r
e
s
p
e
c
t

t
o

M
.
S
.
L
.

[
m
]
Historic lowering of the ground surface in Holland
1000 AD 1200 1400 1600 1800 2000
+0.9 m
-2
-3
M.S.L.
-1
+1
land subsidence
digging dike windmill mechanical
channels building drainage drainage
tidal
fluctuation
ris
e
o
f m
e
a
n
s
e
a
le
v
e
l
digging dike windmill mechanical
tide
high
-0.7 m
tide
low
channels building drainage drainage
Salt water intrusion in the Netherlands
Salt water intrusion (3D) in Texel: geometry
0.0 2.5 5.0 7.5 10.0 12.5 15.0 17.5 20.0 km
0
.
0
-
2
.
5
-
5
.
0
-
7
.
5
-
1
0
.
0
-
1
2
.
5
-
1
5
.
0
-
1
7
.
5
-
2
0
.
0
-
2
2
.
5
-
2
5
.
0
-
2
7
.
5
k
m
-1.25
-
-1.00
-
-0.75
-0.75
-
-0.50
-0.50
-
0.00
0..00
-
0.50
0.50
-
1.00
1.00
-
1.50
1.50
-
2.00
2.00
-
3.00
3.00
-
4.00
4.00
-
-1.00
Phreatic water level [m]:
6.50
-2.50
-
-1.50
-
-1.25
-1.50
Groot Geohydrologisch Onderzoek Texel
Eijerland (-2)
Waal en Burg/
Het Noorden (-3)
Dijkmanshuizen/De Schans (-4)
Prins Hendrik
polder (-5)
A A A
A
x=250 m y=250 m z=1.5-20 m
n =80 n =116 n =25
t=1 year conv. crit.=10 m
8 particles per element
f=1 mm/d
=1000 kg/m
=1025 kg/m


n =0.35
k =1-30 m/d
anisotropy=0.25
o
o o
=2 m
= =0.2 m
h
z y x
-5
f
e
s
3
3
TV
L
TH
Subsoil parameters:
Numerical parameters:
Boundary conditions:
constant head in polders
constant flux in dune-area
no-flow boundary at sea-side
sea
sea
Geometry of the groundwater system in Noord-Holland
L =51.25 km
Subsoil parameters:
Numerical parameters:
A A A
A
x=1250 m y=1250 m z=10 m
n =41 n =52 n =29
t=1 yr conv. crit.=10 m
27 particles per element
f=1 mm/d
=1000 kg/m
=1025 kg/m


n =0.35
layer4
L =290 m
constant
freshwater
head
=-0.15m
Noordzee
z
sand-dune
1 mm/d
z
x
y
k=10-70 m/d
c =500-10000 d
c =83 d
o
o o
=2 m
= =0.2 m
layer2
IJsselmeer
z y x
TV
L
TH
inactive elements
saline
groundwater
Wieringermeer
polder (-3.8m,-6.2 m)
IJsselmeer
Schermer -4.2m
Beemster
-4.4m Wormer
Purmer
-4.3m
-4.5m
Boundary conditions:
constant head in all polders
constant recharge in dunes
hydrostatic pressure at sea side
L =65.0 km
x
y
3
f
3
s
e
-5
Solute transport equation
MOC3D
Partial differential equation (PDE):
( )
( )
C R
n
W C C
CV
x x
C
D
x t
C
R
d
e
i
i j
ij
i
d

+
c
c

|
|
.
|

\
|
c
c
c
c
=
c
c '
D
ij
=hydrodynamic dispersion [L
2
T
-1
]
R
d
=retardation factor [-]
=decay-term [T
-1
]
dispersion
diffusion
advection source/sink decay change
in concentration
Solute transport equation: column test (I):
MOC3D
Solute transport equation: column test (II):
MOC3D
Solute transport equation: column test (III):
MOC3D
Hydrodynamic dispersion
MOC3D
hydrodynamic dispersion
=
mechanical dispersion+ diffusion
mechanical dispersion:
tensor
velocity dependant

diffusion:
molecular process
solutes spread due to concentration differences

Mechanical dispersion
Differences in velocity
due to variation in
pore-dimension
Differences in velocity
in the pore
Differences in velocity
due to variation in
velocity direction
MOC3D
Solute transport equation: diffusion
MOC3D
diffusion is a slow process: diffusion equation
2
2
z
C
D
t
C
c
c
=
c
c
only 1D-diffusion means: R
d
=1, V
i
=0, =0 and W=0
N
x
T
t
S +
c
c
=
c
c
2
2
| |
( )
t
i
t
i
t
i
t
i
t t
i
x S
t T
S
t N
1 1
2
2
+
A +
+
A
A
+
A
+ = | | | | |
similarity with non-steady state groundwater flow equation
5 . 0
2
<
A
A
x S
t T
( )
t
i
t
i
t
i
t
i
t t
i
C C C
z
t D
C C
1 1
2
2
+
A +
+
A
A
+ = 5 . 0
2
<
A
A
z
t D
Solute transport equation: diffusion
MOC3D
diffusion is a slow process: diffusion equation
2
2
z
C
D
t
C
c
c
=
c
c
0
4000
8000
12000
16000
0 50 100 150 200
Depth (m)
C
h
l
o
r
i
d
e

c
o
n
t
e
n
t

(
m
g

C
l
/
l
)
0
500
5000
20000
80000
175000
220000
350000
Time (year)
Method of Characteristics (MOC)
MOC3D
( )
( )
e
i
i j
ij
i
n
W C C
CV
x x
C
D
x t
C '
+
c
c

|
|
.
|

\
|
c
c
c
c
=
c
c
Solve the advection-dispersion equation (ADE)
with the Method of Characteristics
Splitting up the advection part and the dispersion/source part:
advection by means of a particle tracking technique
dispersion/source by means of the finite difference method
Lagrangian approach:
Advantage of the approach of MOC?
MOC3D
It is difficult to solve the whole advection-dispersion
equation in one step, because the so-called Peclet-number
is high in most groundwater flow/solute transport
problems.

(hyperbolic form of the equation is dominant)

The Peclet number stands for the ratio between
advection and dispersion
Procedure of MOC: advective transport by
particle tracking
MOC3D
Average values of all particles in an element to one node value
Place a number of particles in each element
Move particles during one solute time step At
solute

Determine the effective velocity of each particle by
(bi)linear interpolation of the velocity field which is
derived from MODFLOW
Calculate the change in concentration in all nodes due to
advective transport
Add this result to dispersive/source changes of solute transport
Steps in MOC-procedure
MOC3D
5. Determine concentration in element node after advective,
dispersive/source transport on timestep k

4. Determine concentration gradients on new timestep k*
3. Concentration of particles to concentration in element node
1. Determine concentration gradients at old timestep k-1
2. Move particles to model advective transport
Causes of errors in MOC-procedure
MOC3D
4. Empty elements

3. Concentration of sources/sinks to entire element

1. Concentration gradients
2. Average from particles to node element, and visa versa
5. No-flow boundary: reflection in boundary
Reflection in boundary
MOC3D
Az
Ax
j
j-1
j+1
i-1 i i+1
particle on previous location
computed location of particle
corrected location of particle
no-flow boundary
flow line
computed path
of flow
center of grid cell
correction
Stability criteria (I)
MOC3D
Stability criteria are necessary because the ADE is
solved explicitly
2 2 2
5 . 0
z
D
y
D
x
D
t
zz
yy
xx
s
A
+
A
+
A
s A
1. Neumann criterion:
5 . 0
2 2 2
s
A
A
+
A
A
+
A
A
z
t D
y
t D
x
t D
s zz
s yy
s xx
Stability criteria (II)
MOC3D
'
, ,
, ,
k j i
k
k j i e
s
Q
b n
t s A
Change in concentration in element is not allowed to
be larger than the difference between the present
concentration in the element and the concentration
in the source
2. Mixing criterion
* * *
* * *
* * *
Stability criteria (III)
MOC3D
3. Courant criterium
max , x
s
V
x
t
A
s A

max , y
s
V
y
t
A
s A

max , z
s
V
z
t
A
s A

* * * * * * * * * * * * * * * * * * * * * * * * * * *
* * *
* * *
* * *
* Node element
Particle
Velocity direction
Movement particles
0<<=~1
Files in MOC3D: *.moc file
MODFLOW
{ 1 NCOLNCOL*NROW { 1 NCOL NCOL*NROW
EXT.MOC
Groundwater extraction
ISLAY1 ISLAY2 ISROW1 ISROW2 ISCOL1 ISCOL2
1 1 1 19 1 19
1 0.0 0.0 ; NODISP, DECAY, DIFFUS
20000 9 ; NPMAX, NPTPND
0.5 0.05 2 ; CELDIS, FZERO, INTRPL
-2 0 0 -1 0 0 0 ; NPNTCL, ICONFM, NPNTVL, IVELFM, NPNTDL, IDSPFM, NPRTPL
35000.0 ; CNOFLO
96 1(19F5.0) 3 ; initial concentration1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0 ; NZONES to follow
0 0 ; IGENPT1
0 1.0 ; retardation factor
0 50.0 ; thickness1
0 0.25 ; porosity1
end
0 35000.0 ; C' inflow subgrid
0 0.001 ; longitudinal disp.
0 0.0001 ; transverse disp. horiz.
0 0.0001 ; transverse disp. vert.
Files in MOC3D: *_moc.nam and *.obs files
MODFLOW
{ 1 NCOLNCOL*NROW { 1 NCOL NCOL*NROW
EXT.OBS
3 1 ;NUMOBS IOBSFL Observation well data
1 10 10 45 ;layer, row, column, unit number
1 8 10 ;layer, row, column
1 4 10 ;layer, row, column
EXT_MOC.NAM
clst 94 ext.out
moc 96 ext.moc
obs 44 ext.obs
data 45 ext.oba
Numerical dispersion and oscillation
C
Concentration
Exact solution
Numerical dispersion
Concentration
Overshooting
Undershooting
Exact solution
Oscillation
Numerical dispersion
x
x
C
Derivation of numerical dispersion: 1D (I)
x
C
V
x
C
D
t
C
c
c

c
c
=
c
c
2
2
Discretisation:
backwards in space
backwards in time
x
C C
V
x
C C C
D
t
C C
k
i
k
i
k
i
k
i
k
i
k
i
k
i
A

A
+
=
A

1
2
1 1
1
2
By means of Taylor series development:
Derivation of numerical dispersion: 1D (II)
( )
4
4
4 2
2
2
2
1 1
12
2
x O
x
C x
x
C
x
C C C
k
i
k
i
k
i
A +
c
c A
+
c
c
=
A
+
+
( )
3
3
3 2
2
2
1
6 2
x O
x
C x
x
C x
x
C
x
C C
k
i
k
i
A +
c
c A
+
c
c A

c
c
=
A


( )
3
3
3 2
2
2 1
6 2
t O
t
C t
t
C t
t
C
t
C C
k
i
k
i
A +
c
c A
+
c
c A

c
c
=
A


Now Taylor series development with truncation erros!:
Derivation of numerical dispersion: 1D (III)
|
|
.
|

\
|
c
c A
+
c
c A

c
c

|
|
.
|

\
|
c
c A
+
c
c
=
c
c A

c
c
3
3 2
2
2
4
4 2
2
2
2
2
6 2 12 2 x
C x
x
C x
x
C
V
x
C x
x
C
D
t
C t
t
C
x
C C
V
x
C C C
D
t
C C
k
i
k
i
k
i
k
i
k
i
k
i
k
i
A

A
+
=
A

1
2
1 1
1
2
Neglect 3rd and 4th order terms:
|
|
.
|

\
|
c
c A

c
c

|
|
.
|

\
|
c
c
=
c
c A

c
c
2
2
2
2
2
2
2 2 x
C x
x
C
V
x
C
D
t
C t
t
C
Derivation of numerical dispersion: 1D (IV)
Rewriting term:
2
2
t
C
c
c
|
.
|

\
|
c
c
c
c

|
.
|

\
|
c
c
c
c
=
|
|
.
|

\
|
c
c

c
c
c
c
=
|
.
|

\
|
c
c
c
c
=
c
c
t
C
x
V
t
C
x
D
x
C
V
x
C
D
t t
C
t t
C
2
2
2
2
2
2
|
|
.
|

\
|
c
c

c
c
c
c

|
|
.
|

\
|
c
c

c
c
c
c
=
c
c
x
C
V
x
C
D
x
V
x
C
V
x
C
D
x
D
t
C
2
2
2
2
2
2
2
2
2
2
2
3
3
3
3
4
4
2
2
2
x
C
V
x
C
VD
x
C
VD
x
C
D
t
C
c
c
+
c
c

c
c

c
c
=
c
c
2
2
2
2
2
x
C
V
t
C
c
c
~
c
c
Derivation of numerical dispersion: 1D (V)
Rewrite all extra terms:
2
2
2
2
2
x
C
V
t
C
c
c
~
c
c
|
|
.
|

\
|
c
c A

c
c

|
|
.
|

\
|
c
c
=
c
c A

c
c
2
2
2
2
2
2
2 2 x
C x
x
C
V
x
C
D
t
C t
t
C
2
2
2
2
2
2
2
2 2 x
C x
V
x
C
V
x
C
D
x
C
V
t
t
C
c
c A
+
c
c

c
c
=
c
c A

c
c
x
C
V
x
C
V
t x
V D
t
C
c
c

c
c
|
.
|

\
|
A
+
A
+ =
c
c
2
2
2
2 2
Derivation of numerical dispersion: 1D (VI)
Remedy to reduce numerical dispersion:

1. Ax en At smaller

2. Use a different numeric scheme (Crank-Nicolson)

3. Use a smaller D
real

2
2 2
V
t x
V D D
real
A
+
A
+ =
Numerical dispersion:
Conclusions
Modelling protocol helps you in making a numerical model
Conceptualisation is important
Stepwise from hydrogeological process to model:
-Concept
-Darcy and Continuity gives groundwater flow equation
-Taylor series development gives numerical model
-Stability criterion
MODFLOW packages in mathematical formulation
Use General Head Boundary package for a change!
MOC3D: particle tracking technique
Check input and output files in case of errors
See documentation of USGS

Modelling of groundwater flow and
solute transport
Additional information:
Groundwater modelling: ftp://ftp.geo.uu.nl/pub/people/goe/gwm1/gwm1.pdf
Density dependent groundwater flow: ftp://ftp.geo.uu.nl/pub/people/goe/gwm2/gwm2.pdf

Gualbert Oude Essink
Faculty of Earth, Free University (VU)
Netherlands Institute of Applied Geosciences (NITG)
PGI: Aug. 22-24, 2002