The 12

th
International Conference of
International Association for Computer Methods and Advances in Geomechanics (IACMAG)
1-6 October, 2008
Goa, India

Swarm Intelligence Based Inverse Model For Laboratory Double -
Reservoir Diffusion Experiments
T. Venkata Bharat, P. V. Sivapullaiah and M. M. Allam
Dept. of Civil Engineering, Indian Institute of Science, Bangalore, India
Keywords: Contaminant transport, Diffusion, Swarm Intelligence, Inverse model
ABSTRACT: Theoretical approaches are of fundamental importance to predict the potential impact of waste
disposal facilities on ground water contamination. Appropriate design parameters are, in general, estimated by
fitting the theoretical models to a field monitoring or laboratory experimental data. Double-reservoir diffusion
(Transient Through-Diffusion) experiments are generally conducted in the laboratory to estimate the mass
transport parameters of the proposed barrier material. These design parameters are estimated by manual
parameter adjusting techniques (also called eye-fitting) like Pollute. In this work an automated inverse model is
developed to estimate the mass transport parameters from transient through-diffusion experimental data. The
proposed inverse model uses particle swarm optimization (PSO) algorithm which is based on the social behaviour
of animals for finding their food sources. Finite difference numerical solution of the transient through-diffusion
mathematical model is integrated with the PSO algorithm to solve the inverse problem of parameter estimation.
The working principle of the new solver is demonstrated by estimating mass transport parameters from the
published transient through-diffusion experimental data. The estimated values are compared with the values
obtained by existing procedure. The present technique is robust and efficient. The mass transport parameters are
obtained with a very good precision in less time
1 Introduction
An accurate estimation of solute mass transport parameters is of critical importance for the performance
assessment of landfills. The contaminant transport in landfills is generally approximated as a transient through-
diffusion wherein a finite mass of contaminant is available for transport through landfill liners and finally into the
ground-water systems. In general, laboratory through-diffusion experiments are conducted to estimate mass
transport parameters by maintaining the conditions similar to the expected in the field such as using the proposed
barrier material and using a leachate as similar as possible to that expected in the facility. Laboratory double-
reservoir diffusion experiment represents a well established technique for the determination of the design
transport parameters in a single test. The parameter estimation is generally based on matching the theoretical
concentration profile with the experimentally observed temporal or spatial variation of the concentration. In
general this is done using eye-fitting methods like Pollute (Rowe and Booker, 1998; J oo et al., 2004; Lake and
Rowe, 2004; Rowe et al., 2005). The unknown fitting parameters are adjusted manually, using these packages,
to match the theoretical concentration profile with the observed data. These eye-fitting methods generally give a
reliable estimation of parameters depending on users experience and skills. With the advancement of numerical
techniques and fast searching algorithms, an accurate and quick estimation of the model- transport parameters is
possible without spending money on packages and without manual effort.

Apart from the eye-fitting methods, an inverse technique based on probabilistic variant of simplex search (Bell et
al., 2002) and methods based on evolutionary algorithms like genetic algorithm, simulated annealing for
parameter estimation from laboratory experimental data are also been used in the literature. This is very scarce
due to complexity in nature.

Particle swarm optimization (PSO), firstly introduced by Kennedy and Eberhart (1995), is a new population- based
stochastic optimization algorithm. PSO algorithm is based on the social behavior of animals such as bird flocking
and fish schooling. In recent decade, much attention has been drawn to the mechanism of PSO due to its
simplicity in implementation and efficiency in tackling complex optimization problems. As an emerging technology,
PSO has received a lot of attention in recent years in many engineering disciplines (Flores et. al., 2004; Li et al.,
2005). Even though, the PSO is robust and relatively simple to implement, much attention is not paid in civil
engineering optimization problems when compared with other evolutionary algorithms, to name a few, genetic
algorithm and simulated annealing. The application of PSO for the inverse problem of parameter estimation in
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contaminant transport problem is yet to see.

In this work, an explicit finite difference numerical scheme is utilized to solve the transient through-diffusion
forward problem. In this work, the true mass transport parameters are estimated by solving this inverse problem
as an optimization problem. A Fortran based solver is developed by integrating the numerical scheme for forward
problem with the PSO algorithm. The proposed solver is applied to estimate the design transport parameters
such as effective diffusion coefficient and capacity factor/distribution coefficient from the experimental data. The
estimated parameters are compared with the values obtained by the trail-and error based procedure, Pollute
package, from the literature.
2 Transient through-diffusion transport model
2.1 Governing Equation
A contaminant transport model consists of the governing equations together with the boundary and initial
conditions. The present section formulates the mathematical model of the transient through diffusion transport
model.
For one-dimensional transport in the x-direction, the mass flux f is given by

c
f nD
x

(1)
where n is volumetric porosity, D is the effective diffusion coefficient and c is the solute concentration in the
sample pore water.

Consideration of mass balance results in Ficks second law which gives,

f c s
n
x t t

= +

(2)
where, s is the sorbed concentration.
In general, the sorption is approximated by a linear relationship between the contaminant adsorbed and the
concentration in the pore fluid, and therefore,


d
s K c = (3)
where, is the bulk density of solid, and
d
K is the distribution coefficient which is to be estimated along with the
diffusion coefficient ( ) D

Combining Eqs. (1), (2) and (3) gives the following transient transport equation for a solute through a saturated
porous medium.

2
2
c c
nD
t x


=

(4)
where ( )
d
n K = + is a dimensionless parameter called the capacity factor. For non-sorbing solutes,
0
d
K =
,
so that the capacity factor is equal to the porosity, n .
2.2 Initial and Boundary conditions in double-reservoir experiments
The initial conditions one can expect in the landfills and so in the laboratory diffusion tests are:
( )
0
0, 0 c x t c = = = (5)
( ) , 0 0 c x t = = (6)
( ) , 0 0 c x L t = = = (7)
where Eqs. (5), (6) and (7) represent the concentrations in upstream (source), sample pore water and down
stream reservoirs respectively; t is time; x is the distance from the upstream solution-sample interface.
Assuming that the concentration variation with time in both the source and collector reservoirs is due to diffusion
only through the sample, with linear adsorption onto the solid surface of the liner material (soil solids in case of a
soil liner), the boundary condition representing the species concentration in the source solution at any time t
( ) ( ) 0, c x t = can be written as (Rowe and Booker, 1985):
( )
0 0
0
0, |
t
x
f
nD c
c x t c dt
H x
=

= = +

(8)
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where
0
c is the species concentration in the source solution at t =0; n is the total porosity of the sample, which is
assumed to be entirely available to the diffusing species; and H
f
is the equivalent height of source solution,
calculated as the volume of source solution divided by the cross-sectional area of the liner sample perpendicular
to the direction of diffusion. The boundary conditions representing the species concentration in the collector
solution ( ) ( , ) c x L t = is given by:
( )
0
, |
t
x L
c
nD c
c x L t dt
H x
=

= =

(9)
Therefore, the solute concentration at the boundaries of the liner material or within the liner is a function of design
parameters such as the diffusion coefficient( ) D and capacity factor( ) or distribution coefficient( )
d
K . Other
liner related and diffusion cell parameters such as n , ,
f
H ,
c
H are known for a given sample and diffusion
cell. Once the model is formulated and the appropriate parameters are determined, it remains to find a solution
to the governing equation Eq. (4) subject to the appropriate boundary and initial conditions (Eqs. (5) through (9)).
The forward problem involves finding the solute concentration at any spatial location and time instant for assumed
mass transport parameters
e
D and . But, in reality from the laboratory diffusion experiments and the field
monitoring data, one obtains the solute concentration variation within the sample or the temporal variation of
solute concentration in the upstream and downstream reservoirs and these mass transport parameters needs to
be estimated. This problem is termed as inverse problem.
3 Solution of the forward Problem
A finite difference numerical procedure is used to solve the forward problem described in the previous section. A
fully explicit time integration scheme is made use of. A semi-implicit (Crank-Nicholson) procedure is also made
use for the time integration of governing equation (Eq. 4). The numerical result obtained from implicit scheme is
identical to the values obtained using explicit time integration scheme. Therefore, the results computed using
explicit time integration is only presented in this paper.

Once the governing equation Eq. (4) is descritized in space and time; and the boundary conditions are descritized
using fully implicit scheme, the solution will provide the temporal variation of solute concentration in the upstream
and downstream (collector) reservoirs for an assumed values of mass transport parameters (i.e.,
e
D and ).
The descritization procedure of the governing equation and boundary equations is presented here in detail.
3.1 Explicit time integration
An explicit finite difference approximation of the governing equation Eq. (4) may be expressed at
th
n time level
as:
( ) ( ) ( )
1
1 1
1 2
n n n n
i i i i
C FN C FN C FN C
+
+
= + + (10)
where the subscripts i andn denote the descritized space and time domain, Fourier Number

2
nD t
FN
x
; x is
the mesh size L m = , L is the length of the sample, mis number of grid points, t is the time increment.
When the diffusion gradients within the reservoirs are neglected and the solute concentration in the reservoirs is in
equilibrium with the sample at the boundaries, the following conditions are satisfied at the boundaries at any time
step, = =
1
and
up M down
C C C C
Implicit discrete formula for upstream and downstream boundary conditions from Eq. (8) and Eq. (9) gives:

( )
1
1 2 1
1
1
n n
up n
up
C C
C

+
+
+
=
+
(11)
and
( )
1
1 2 1
2
1
n n
n down M
down
C C
C

+
+
+
=
+
(12)
where
1
f
D t
H X

and
2
c
D t
H X

The temporal variation of the solute concentration in the upstream and downstream reservoirs is obtained by
solving Eqs. (10), (11) and (12) simultaneously.
In the present study, FN value is chosen such that 1 sec t = and 100 x L = , where, L is the length of the soil
sample.
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3.2 Validation of the Numerical Scheme
Transient through-diffusion problem described in this work does not have an analytical solution to validate the
present numerical scheme. The numerical solution is validated with the existing semi-analytical solution from the
literature and different numerical scheme (C-N scheme) and presented in Figure 1. The sample length L =1.0 cm
and H
f
=H
c
=5cm are used in the simulation. Results show a well agreement between the present numerical
discretization and other solutions.

Fi 1 T l l t t ti fil i d ll t i bt i d i
0
0.2
0.4
0.6
0.8
1
0 0.5 1 1.5 2 2.5 3
Time, days
N
o
r
m
a
l
i
z
e
d

c
o
n
c
e
n
t
r
a
t
i
o
n
,

C
/
C
0
C-N; dx=1/1000, dt =10
Semi-analytical solution
Explicit; dx =1/100; dt =1
De =18e-06 cm2/s
Capacity factor (a) =10

Figure 1. Temporal solute concentration profile in source and collector reservoirs obtained using present
numerical scheme and the semi-analytical solution
4 Inverse Problem of Parameter estimation
In the direct problem discussed above, the mass transport parameters, namely diffusion coefficient ( ) D and
capacity factor ( ) are considered known. But in the real situation of contaminant mass transport problems,
these are the parameters need to be estimated by fitting the theoretical values, ( ) ,
the
c x t , by solving the
mathematical model with the measured data, ( ) ,
mea
c x t , from laboratory experiments. In this work, this problem
of parameter estimation is handled by considering the problem of curve fitting as a problem of parameter
optimization. The parameters are optimized using objective function as a guide. In the present work root mean
square error (RMSE) is used as an objective function. RMSE is defined as

( )
2
1 e
e
n
mea the
c c
RMSE
n

=

(13)
where
e
n is number of observational data points.
In the present problem of through-diffusion experiments, solute concentration values are available from both
upstream and downstream reservoirs at the same time instance. The objective function is defined as below:

( ) ( )
2 2
, , , ,
1 e
2
e
n
up mea up the down mea down the
c c c c
RMSE
n
+
=

(14)
4.1 Particle swarm optimization
PSO is a recent addition to nature inspired algorithms first introduced by Kennedy and Eberhart (1995). The
foundation of PSO is based on the social behaviours of animals such as flocking of birds and fish schooling. PSO
is a population based stochastic optimization paradigm, in which each agent, named particle, of the population,
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named swarm, is thought of as a collision-proof bird and used to represent a potential solution.

In PSO, each agent (i.e. particle) representing a potential solution moves in the search space and adaptively
updates its velocity and position according to its own flying experience and the flying experience of its neighbors,
aiming at a better position for itself. Moreover, each individual has a memory, remembering the best position of
the search space it has ever visited. Thus, its movement is an aggregated acceleration towards its best
previously visited position and towards the best individual of a topological neighborhood. PSO requires only
objective function information to determine convergence, so derivative calculations are not required.

Two variants of the PSO algorithm were developed (Parsopoulos and Vrahatis, 2002) one with a global
neighborhood, and one with a local neighborhood. According to the global variant, each particle moves towards
its best previous position and towards the best particle in the whole swarm. On the other hand, according to the
local variant, each particle moves towards its best previous position and towards the best particle in its restricted
neighborhood. In this study the global variant is adopted.
4.1.1 PSO Algorithm
PSO starts with the random initialization of a population of individuals (particles) in the search space and works
on the social behaviour of the particles in the swarm. Each particle is treated as a mass-less and volume-less
point in a D-dimensional space. The
th
i particle is represented as ( )

=
1 2
, ,...., . i
i i iD
x x x x . Each individual
memorizes the position vector and velocity vector as well as the spot at which the individual has acquired the best
fitness (minimum value of the objective function). Furthermore, respective individuals can share data at the best-
fitness spot for all individuals. The best previous position of the
th
i particle that gives the best fitness value is
represented as ( )

=
1 2
, ,....
i i iD i
p p p p . The best particle among all the particles in the population is represented
by
( )

=
1 2
, ,....
g g gD g
p p p p . At each iteration step 1 k + , the position vector of the
th
i particle ( ) 1
i
x k + is updated
by adding an increment vector called velocity ( ) 1
i
v k + . The velocity of each individual is updated with the best
positions acquired for all individuals over generations, and the best positions are acquired by the respective
individuals over generations. Updating is executed by the following formula.
( ) ( )


= + +


1 1 2 2
i i i i
i g
v v c rand p x c rand p x (15)
where, is the constriction coefficient and is the inertia weight introduced by Shi and Eberhart (1998) in order
to improve the performance of the particle swarm optimizer.
1
c and
2
c are two positive values called acceleration
constants. ( )
1
rand and ( )
2
rand are two independent random numbers that uniformly distribute between 0
and 1 and are used to stochastically vary the relative pull of

i
p and

g
p (Clerc and Kennedy, 2002).
The iterative process will continue swarm by swarm until a stopping criterion is satisfied, and this forms the basic
iterative process of a PSO algorithm.
During the evolution of the swarm, the performance of each particle is evaluated using objective function
information (Eq. (14)). The personal best position of each particle and the global best position are updated after
each generation (iteration). The positions of respective individuals are updated by generation, and are expressed
by the following equation.


= + i i i x x v (16)
In the present work, = 0.6 and = =
1 2
0.3 c c are used. The inertia weight is varied linearly from 0.9 to 0.4
from the first to the last generation.

The descritized governing partial differential equation along with initial and boundary conditions for the forward
problem, which was discussed in section 3, is integrated with the PSO algorithm and solved in Fortran 90.
5 Estimation of design parameters
The goal of the present inverse model is to estimate a set of mass transport parameters which minimize RMSE
between the measured and theoretically computed data, which is used as an objective function. To demonstrate
and validate the present inverse model for parameter estimation, a through-diffusion experimental data from the
literature is utilized. Laboratory experimental data of Barone et al. (1992) for diffusion of chloroform through
clayey soil is made use for this purpose. The details of soil properties and through-diffusion cell parameters used
in modeling (Table 1 and Table 3 in Barone et al., 1992) are reproduced in Table 1.
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Table 1. Through Diffusion cell dimensions and Soil properties
f
H
(cm)
c
H
(cm)
Soil plug
thickness
(cm)
Soil
porosity
Soil dry
density
(g/cm
3
)
7.7 1.5 1.6 0.39 1.68

In the present solver, PSO algorithm is founded on a population of just 11 particles randomly distributed on the
solution space. At each particle location, RMSE is computed using the numerical solution of the direct problem
and the experimental concentration data from the literature. Then, RMSE information is shared among the agents
to find the best particle position and all other particles got pulled towards the best value by Eqs. 15 & 16. This
search process continued generation after generation till all the particles converge to the least RMSE found in
their travel.

In the present model, the capacity factor values considered in the range 1 to 25 and the diffusion coefficient
06
1 10

to
05
2 10

(Free water diffusion coefficient for chloroform is in the range

05
1 10

).

The performance of the swarm is presented in Fig. 2 which indicates the RMSE deterioration of particles with the
number of generations (iterations). After just about 15 generations, all the 11 particles converged to the optimal
solution with a root mean square error being around 0.025. The estimated mass transport parameter using the
present solver and the values obtained by the eye-fitting method from literature are compared in Table 2. The
combination of model parameters obtained from the present solver has least RMSE compared to the values
obtained by manual adjustment. Therefore, the deviation of these parameters obtained by eye-fit from the values
obtained by present solver is compared. The deviation in the manual estimation of the capacity factor using is
around 15%.

The theoretical profile representing the temporal variation of solute concentration in the source and collector
reservoir is obtained for this set of model parameters estimated by these two methods. And this is plotted in Fig. 3
along with the experimental data. Fig. 3 indicates that theoretical solution obtained from the optimized parameters
fit the experimental result well against the existing packages.


0
0.05
0.1
0.15
0.2
0.25
0.3
Number of generations
R
o
o
t

m
e
a
n

s
q
u
a
r
e

e
r
r
o
r

(
R
M
S
E
)
RMSE
0 10 20 30 40

Figure 2. Performance of the swarm


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Table 2. Model parameters estimated from different methodologies
Model parameters obtained by
eye-fit (Barone et al., 1992)
Model parameters obtained by
present solver
% deviation
Compound
D (cm
2
/s) D (cm
2
/s)
D
(cm
2
/s)

Chloroform
11E-06 10.47
(RMSE =0.0270)
11.25E-06 12.2037
(RMSE =0.0215)
+1.51 +14.68


0
0.2
0.4
0.6
0.8
1
1 3 5 7 9 11 13
Time (days)
N
o
r
m
a
l
i
z
e
d

c
o
n
c
e
n
t
r
a
t
i
o
n

Experimental data (Booker et. al, 1992)
Present inverse model (RMSE =0.021)
Pollute based eye-fit (RMSE =0.027)

Figure 3. Comparison between the theoretically obtained and experimental data of temporal variation of
solute concentration in source and collector reservoirs for chloroform
6 Summary and Conclusions
In this paper a new inverse model based on swarm intelligence is introduced for the parameter estimation of
contaminant transport through liner material. This solver is an alternative and automated procedure against the
existing manually existing method of parameter estimation (eye-fit procedures) like Pollute. This involves
numerically solving the direct problem at different locations (particle positions) in the solution space and then
exploring new solutions to find the best solution. The swarm moves towards the best position existing in the
solution space in that particular generation. This process continues generation after generation till the swarm of
particles converges to the optimal solution. The numerical schemes are validated with the analytical solution.
Then the present inverse model is applied to a published experimental data to estimate the parameters. The
working principle of the PSO based inverse model is demonstrated. The error (RMSE), between the experimental
data and numerically computed data obtained using the estimated parameters, is compared with the error
obtained by widely used eye-fitting procedure. The present inverse model is efficient in finding the true fitting
parameters with a very good precision.

Compared to evolutionary algorithms for different optimization problems, a very less number of forward solutions
is sufficient to find the optimum value in very less time.

Using the present solver, the process of parameter estimation can be fully automated as against the existing
manually operated user interface packages like Pollute



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Li, Y. Yao, D. Yao, J . and Chen, W. 2005. A particle swarm optimization algorithm for beam angle selection in intensity-
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Rowe, R.K., and Booker, J R 1985. 1-D pollutant migration in soils of finite depth. J. Geotech. Eng., 111(4), 479499

Rowe, R.K., Booker, J .R. 1998. POLLUTE v.6.3.6 1-D Pollutant Migration Through a Non- Homogeneous Soil. 1983, 1990,
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Rowe, R.K., Mukunoki, T., Sangam, H., P. 2005. BTEX Diffusion and sorption for a geosynthetic clay liner at two
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