Solute Transport Numerical Methods

Solute Transport Equation Form
Consider the finite difference approximation to the

one-dimensional transport (or convection-diffusion)
equation:
D
h or in more succinct PDE notation: DTxx vTx = Tt

h where x,t are the independent variables, D and C are
the diffusion-dispersion coefficient the and advectiveconvective velocity divided by a storage term,
respectively, and T(x,t) is some scalar quantity
(temperature or concentration for example).
h We restrict the convective velocity to be non-negative
(V 0), and obviously the diffusion coefficient is also
non-negative (D 0). The PDE is parabolic.
1D Finite Difference Equation

Using an implicit second order FD scheme in space
and time; the diffusive term is approximated by a
central difference and the convective term by a linear
a central difference.
A simple constant time step is used for the temporal
derivative. The FD approximation is :
D
h For the convection-diffusion equation, this is not a very

successful approximation for general application.
h When D>>V (diffusion dominated systems) it is
acceptable but as V approaches and exceeds D
difficulties arise with numerical oscillation.
FD Form Asymmetry
Collecting terms gives:
V
h The convective term (V-term) makes the coefficient

matrix asymmetric and the asymmetry increases as
convection becomes more important.
h Notice that when V=0, the coefficients of Tj-1 and Tj+1
are identical and the coefficient matrix is symmetric.
Oscillation
Examining the difference equation:
V
h It is easy to see that the coefficient of Tj+1 remains

positive for Vx/D 2 (later we will see this is the grid
Peclet number for advection-dispersion problems).
h When this term becomes negative (when convection
dominates the system) the solution tends to oscillate
and when the absolute value of the negative coefficient
of Tj+1 exceeds the diagonal coefficient a solution cannot
be obtained.
h It is possible to prevent this occurrence by controlling
x (that is, by refining the mesh) but this is sometimes
difficult to achieve.
Numerical Oscillation
Upwinding to avoid Oscillation

One way to improve the finite difference scheme is to
use a backward difference approximation for the
convective term while retaining a central difference
approximation for the diffusion term. This gives:
V
h This FD scheme is called upwinding because node j-1

is upstream of node j.
h Notice that the coefficient matrix remains asymmetric
but all coefficients are positive and the matrix remains
diagonally dominant as long as C is positive.
Upwinding to Avoid Oscillation

D
=2
Vx
With a large x, the

upwind solution shows no
oscillation where the
convective component is
high near the x=1
boundary but is
inaccurate.
D
2
=
Vx 3
Reducing the grid

spacing x by a factor of
three, increases the
accuracy of the solution
but is not as accurate as
the central-difference
scheme.
Upwinding Pros and Cons

The bottom line is that central difference
methods place rather severe resolution
requirements for convection dominated flows
and this has lead to the development of upwind
type methods in an attempt to circumvent this
problem.
Although the backward difference method is only
first order accurate, the introduction of the
upwind difference provides oscillation free
solutions even for large values of C.
Unfortunately the accuracy of the solution is not
very good and the method is overdiffuse, that is,
it inherently generates too much diffusive mixing.
Numerical Dispersion
Grid Courant Number

For the advection-dispersion case (where C is the
advective velocity), in the absence of upwinding or
stabilized FE schemes, mesh design requires that:
Ct 1
x
Ct is called the grid Courant number.
x
The Courant Number constraint can be simply stated in
terms of mesh size and time-step length.
It requires that the distance travelled by advection during
one time-step, t, is not larger than one spatial
increment, x.
That is, an advected particle cannot cross more than
one element or cell boundary in a time-step.
Grid Peclet Number

For the advection-dispersion case (where D is the
dispersion coefficient), in the absence of upwinding or
stabilized FE schemes, mesh design requires that:
Cx 2
D
Cx is called the grid Peclet number.
D
The Peclet number constraint can be simply stated in
terms of mesh size.
The Peclet number constraint requires that the spatial
discretization, x, of the flow regime is not larger than
twice the diffusion-dispersion potential of the medium.
That is, the mixing length for a dispersing or diffusing
particle, at the centre of a grid cell or element, is less
Courant-Peclet TIPS
As a rule of thumb when the Peclet number is
too big, the mesh size, x, should be reduced, or
alternatively, the material dispersivity-diffusivity
should be increased.
REMEMBER: Increasing the material property
parameter will mitigate the numerical problem at
the expense of accuracy.
When the Courant number is too big, the timestep increment, t, should be reduced.
REMEMBER: Reducing the time-step also
increases the compute time.
Eulerian Methods
Eulerian methods (FD or FE) for solving the

advection-dispersion equation have
disadvantages for advection dominated
problems with high Peclet number:
1. Numerical dispersion is a numerical artifact
analagous to mechanical dispersion generated by
truncation error as a result of discretization. The
affect is to smear sharp concentration fronts.
2. Numerical oscillation is another numerical artifact,
characteristic of advection dominated systems that
can be addressed by various upwinding schemes.
The affect is for the solution to oscillate in regions
where advective component is dominant.
Eulerian Problems
Eulerian methods have great difficulty in simulating

sharp interfaces and stabilization methods that
suppress oscillation often lead to smearing.
Eulerian-Lagrangian Methods
Mixed Eulerian-Lagrangian methods are
virtually free from the problems of numerical
dispersion and oscillation.
The method of characteristics (MOC) and
modified method of characteristics (MMOC)
are typical examples of such methods.
Method of Characteristics
Modified Method of Characteristics
E-L Approach
In essence, these mixed Eulerian-Lagrangian
methods split the advection-dispersion problem
into two parts:
1. Advection is modelled using a Lagrangian finitedifference (or FE) scheme involving moving
coordinates where the change of solute concentration
is predicted along a streamline. This method is known
as particle tracking.
2. Dispersion is modelled using a Eulerian finitedifference (or FE) scheme with fixed coordinates.
Disadvantages of Lagrangian Schemes

Unfortunately, unlike pure Eulerian finitedifference (and FE) schemes, MOC and
MMOC are not based on strict mass
conservation principles and large massbalance discrepancies can arise.
These problems can be minimized (with a
time penalty) if higher-order interpolation
schemes are used in particle tracking.
Recommendation for solution

method
Characteristics of the model application
Recommended method
Pronounced spatial concentration gradients

(e.g. contaminant plume with point source, lab
study with contaminant pulse)
TVD, MOC, HMOC
Regional scale contaminant transport with

small concentration gradients (e.g. nitrate
transport with distributed sources)
FD
Exact mass balance important (e.g. coupling

of transport and non-linear reactions)
FD, TVD
Large time steps required (e.g. long range

solute transport over decades)
FD implicit, HMOC
Large grid Peclet numbers (small

dispersivities or large grid spacing)
MOC, HMOC
Boundary conditions
These are fairly simple in MT3D
Fixed concentration
Fixed Mass flux (connected to flow boundary
conditions
Issue that the Boundary conditions do not

admit dispersive fluxes across the
boundary!
Remember
Even though groundwater flow may be
treated at 2D, solute transport is often 3D.
An FD grid suitable for flow is not likely to
be suitable for solute transport. Peclet
number and Courant number criteria must
be satisfied.
Choice of method of solution is important
for a sensible representation of
contaminant migration in an aquifer.

Solute Transport Numerical Methods

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What are some issues that can arise when numerically solving the convection-diffusion equation?

What are some issues that can arise when numerically solving the convection-diffusion equation?

How can numerical oscillation be avoided when solving the convection-diffusion equation?

How can numerical oscillation be avoided when solving the convection-diffusion equation?

Solute Transport Equation Form

Consider the finite difference approximation to the

h or in more succinct PDE notation: DTxx vTx = Tt

1D Finite Difference Equation

h For the convection-diffusion equation, this is not a very

h The convective term (V-term) makes the coefficient

h It is easy to see that the coefficient of Tj+1 remains

Upwinding to avoid Oscillation

h This FD scheme is called upwinding because node j-1

Upwinding to Avoid Oscillation

With a large x, the

Reducing the grid

Upwinding Pros and Cons

Grid Courant Number

Grid Peclet Number

Eulerian methods (FD or FE) for solving the

Eulerian methods have great difficulty in simulating

Modified Method of Characteristics

Disadvantages of Lagrangian Schemes

Recommendation for solution

Pronounced spatial concentration gradients

TVD, MOC, HMOC

Regional scale contaminant transport with

Exact mass balance important (e.g. coupling

Large time steps required (e.g. long range

Large grid Peclet numbers (small

Issue that the Boundary conditions do not

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