Environmental Modelling and Software 156 (2022) 105488

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Environmental Modelling and Software

journal homepage: www.elsevier.com/locate/envsoft

Position paper

Direct and inverse simulation applied to the identification and quantification

of point pollution sources in rivers
Bruno C. Lugão, Diego C. Knupp ∗, Pedro Paulo G.W. Rodriges
Polytechnic Institute, Rio de Janeiro State University, IPRJ/UERJ, Rua Bonfim 25, Vila Amelia, Nova Friburgo, RJ, 28625-570, Brazil

ARTICLE INFO ABSTRACT

Keywords: Concerns about water resource availability and preservation have grown over recent decades due to increased
Inverse problem levels of pollution stemming mainly from economic activities and uncontrolled population growth. In this
Differential evolution context, the present study seeks to identify and quantify point pollution sources released from river margins.
Finite difference
A two-dimensional transient advection–diffusion equation is proposed to model the physical problem, while
Pollutant
the inverse problem, for the identification and quantification of pollution sources, is investigated through
Point sources
the definition of an objective function, considering or not the availability of prior information. The objective
function then is minimized by applying the differential evolution algorithm. Simulated cases are presented
and discussed for distinct release scenarios, including single and multiple point locations. The results obtained
were found to be satisfactory even for the most difficult cases, illustrating that the computational approaches
presented in this work may yield valuable tools in the management of surface water resources.

1. Introduction quantification of pollution sources would be an important tool to aid

The pollution of water resources is a significant problem for con-
temporary society given that water is a basic component, not only
for the maintenance of life but also for the majority of human ac-
tivities. The deterioration of this important resource is driven mainly
by economic and population growth that leads to adding impurities
to surface water bodies, making impossible its direct use by supply
systems (drinking water) and industrial applications that require high-
quality standards (Panagopoulos and Haralambous, 2020; Zeunert and
Meon, 2020; Faria et al., 2020; Jiang et al., 2021; United Nations, 2021;
Panagopoulos, 2021, 2022).
According to the United Nations World Water Development Re-
port, approximately 80% of all wastewater, industrial or urban, is
released into the environment without preliminary treatment, which
can cause a range of damaging effects for human health and the
ecosystem (United Nations, 2017). In addition to wastewater, in recent
decades, thousands of accidental and illegal spills of pollutants have
occurred around the world. To be able to identify those responsible
for these spills and to outline more effective plans to respond to
emergencies, it is essential to determine certain properties of the source
to predict the behavior of the pollution plume (Zeunert and Meon,
2020; Jiang et al., 2021; Moghaddam et al., 2021). If these properties
cannot be determined, or if there is elevated uncertainty regarding their
value, mitigation policies will present reduced efficacy. Therefore, the
formulation and solution of inverse problems for the identification and
in decision-making for environmental management agencies. This type
of problem is a highly challenging topic given the ill-posedness and
specific complexities, amongst which are the identification of multi-
point sources, heterogeneous transport media, and the availability of
sparse and noisy data (Moghaddam et al., 2021; Mazaheri et al., 2015;
Yan et al., 2019).
Generally, the investigation of pollutant spills in surface or subter-
ranean water bodies seeks to estimate the location, duration, and/or
intensity of a certain number of sources. The literature classifies the
main estimation methods for pollution sources in water resources
as simulation–optimization, probabilistic, and direct or mathemati-
cal (Amiri et al., 2019). This study is focused on optimization-based
approaches, which are the most commonly employed, as pointed out
by Moghaddam et al. (2021).
In this context, we may cite the work of Wang (1997), who em-
ployed a Genetic Algorithm (GA) to calibrate a conceptual rainfall-
runoff model, obtaining good fits even for models with nine parame-
ters; Khorsandi et al. (2015) used the CE-QUAL-W2 model assuming
synthetic data with three levels of error. The authors compared an
Artificial Neural Network (ANN) with the Genetic Algorithm and the
Pattern Search (PS), with the best adjustments being subsidized by
the optimization methods; Zhang and Xin (2017) estimated pollu-
tant sources in rivers, investigating single and multiple spills. The

∗ Corresponding author.
E-mail address: diegoknupp@iprj.uerj.br (D.C. Knupp).

https://doi.org/10.1016/j.envsoft.2022.105488
Received 28 March 2022; Received in revised form 18 July 2022; Accepted 4 August 2022
Available online 20 August 2022
1364-8152/© 2022 Elsevier Ltd. All rights reserved.
B.C. Lugão et al.
variables of interest were satisfactorily recovered with relative errors
smaller than 5%. Modified versions of the genetic algorithms also
have shown good results, including the Shuffled Complex Evolution
(SCE-UA), the Quantum Genetic Algorithm (QGA) and the Alternating
Direction Genetic Algorithm (ADGA) (Huang et al., 2018; Zhao et al.,
2020, 2021).
Other evolutionary heuristics, such as the Differential Evolution
(DE), have also been successfully employed within this subject. Gu-
rarslan and Karahan (2015) determined the number of spills and the
source parameters. The simulations performed yielded results with
lower normalized errors than other works that addressed the same
problem. Wang et al. (2018) developed a new approach, which is based
on the combination of the Backward Probability Method (BPM) with a
linear regression model, which was then solved via optimization with
the aid of Differential Evolution.
The Simulated Annealing (SA) has been employed in the charac-
terization of sources and mass of pollutant inserted in water bodies.
For instance, Faria et al. (2020) performed both offline estimation,
using SA, and online estimation, using Particle Filter (PF). The second
approach is interesting because it provides a way to carry out the identi-
fication process in real-time, which can be a helpful tool in monitoring
programs requiring greater control levels. Similarly, Rodrigues et al.
(2013) solved an inverse problem employing a dispersion dead zone
model (DDZM). The estimates found led to a better fit when com-
pared to other classical one-dimensional transport models. Yeh et al.
(2016) reconstructed the release history of pollutants in groundwater,
assuming their known location. Aquifers with different configurations
for point, surface, and volumetric sources were modeled.
Heuristics based on swarm intelligence have also been demonstrated
successful tools. Mategaonkar and Eldho (2012) studied the quality
of water in an unconfined aquifer by monitoring the amount of total
dissolved solids (TDS), in which Particle Swarm Optimization (PSO)
was used to find an optimal pump rate configuration for two discharge
ponds, as well as the costs involved in the remediation project. Parolin
et al. (2015) characterized the location and intensity of a hypotheti-
cal point source in an estuary, presenting a comparison between the
Luus–Jaakola (LJ), Particle Collision (PCA), and Ant Colony (ACO)
methods.
Due to the relevance of optimization approaches within this subject,
several other strategies have also been proposed in the literature, such
as Ayvaz (2010), who used Harmony Search (HS), Amiri et al. (2019),
who retrieved the location of the history for multiple sources from a
system of linear algebraic equations, with Tikhonov regularization for
the treatment of the ill-posed feature of the inverse problem, Li et al.
(2016), who proposed a new objective function taking into account,
in addition to the residuals, the governing equation and its respective
boundary and initial conditions. Built-in optimization routines from
commercial solvers were also employed, such as in Jamshidi et al.
(2020), in which it was evaluated two different case studies using
the fmincon solver, and in Zeunert and Meon (2020), in which it
was investigated a two-dimensional problem, using the fminsearchbnd
routine.
It should be highlighted that in many of these studies, among others,
it is reported non-uniqueness issues in the solution of the inverse prob-
lem for the cases of multi-point spills, for instance one may see (Zeunert
and Meon, 2020; Mazaheri et al., 2015; Huang et al., 2018; Wang
et al., 2018; Ayvaz, 2010). According to Moghaddam et al. (2021),
this difficulty occurs due to the ill-posedness commonly present in this
type of problem, with this limitation normally being overcome through
regularization schemes, the installation of more monitoring stations, or
by using additional information.
Based on this historical background, the present work is aimed at
the formulation and solution of inverse problems to estimate stationary
pollutant sources, single or multiple point, which occur on the margins
of a hypothetical stretch of river, in different release configurations. It
is worth noting that these types of spills, even though very common in
2
Environmental Modelling and Software 156 (2022) 105488
practice, are somehow overlooked in the literature, especially regarding
further analysis of non-uniqueness issues in the identification of mul-
tiple contaminant sources. The proposed modeling may be particularly
useful to environmental management agencies, whether in planning
remediation actions, in licensing processes and in identifying those
responsible for spills that do not comply with current environmental
legislation.
The physical problem addressed in this work is represented through
the two-dimensional transient advection–diffusion equation and solved
using the finite difference method. The inverse problem is formulated
implicitly as an optimization problem to be minimized with the differ-
ential evolution algorithm. The solution to this minimization problem
is carried out with a Python package recently developed by the authors,
coined as ipsimpy (Inverse Problem Simple Modeling). The first study is
aimed at the calibration of the advective and dispersive parameters of
the transport equation based on available experimental data related to
an instantaneous release of a saline tracer in an experiment performed
by Rodrigues et al. (2013) at river São Pedro, Brazil. The quantification
of characteristics of pollution sources, such as load and location, is
carried out through numerical simulations, in which three distinct cases
are considered and the non-uniqueness of the inverse problem solution
associated with multi-point spills is further discussed.
2. Formulation and solution of the direct problem
2.1. Transport equation
Consider the release of a conservative substance into a stretch of
river of length 𝐿𝑥 and width 𝐿𝑦 , with fully developed laminar flow and
constant dispersion coefficients, as depicted in Fig. 1.
The time evolution of the pollution plume can be modeled using
the following partial differential equation (Fischer et al., 1979; Chapra,
2008):
𝜕𝑐(𝑥, 𝑦, 𝑡) 𝜕𝑐(𝑥, 𝑦, 𝑡) 𝜕 2 𝑐(𝑥, 𝑦, 𝑡) 𝜕 2 𝑐(𝑥, 𝑦, 𝑡)
+ 𝑢(𝑦) = 𝐸𝑥 + 𝐸𝑦 , 𝑡>0 (1a)
𝜕𝑡 𝜕𝑥 𝜕𝑥 2 𝜕𝑦2
𝜕𝑐 ||
𝑐(0, 𝑦, 𝑡) = 0 and =0 (1b)
𝜕𝑥 ||𝑥=𝐿𝑥
𝜕𝑐 || 𝜕𝑐 |
− 𝐸𝑦 = 𝜙2 (𝑥, 𝑡) and 𝐸𝑦 || = 𝜙1 (𝑥, 𝑡) (1c)
𝜕𝑦 ||𝑦=0
𝜕𝑦 |𝑦=𝐿𝑦
𝑐(𝑥, 𝑦, 0) = 𝑐0 (𝑥, 𝑦) = 0 (1d)
where 𝑐 is the concentration [g∕𝑚3 ], 𝑢(𝑦) is the velocity [m∕s], 𝐸𝑥 and
𝐸𝑦 are the longitudinal and transversal dispersion coefficients [m2 ∕s],
respectively, 𝜙1 (𝑥, 𝑡) and 𝜙2 (𝑥, 𝑡) are the pollutant sources [g∕m2 s],
located on the left and right river margins, and 𝑐0 (𝑥, 𝑦) is the initial
concentration distribution [g∕𝑚3 ].
Considering a fully developed laminar flow with no-slip at the
boundaries and neglecting the velocity component in the transversal
direction, in this work it is assumed a parabolic velocity profile is given
as:
( ( ) )
𝑦 − 0.5𝐿𝑦 2
𝑢(𝑦) = 𝑢𝑚𝑎𝑥 1 − (2)
0.5𝐿𝑦
with 𝑢𝑚𝑎𝑥 indicating the maximum velocity [m∕s] which occurs at 𝑦 =
𝐿𝑦 ∕2 m, that is, at the center of the river.
2.2. Finite difference solution
The solution of problem (1) is carried out with an explicit fi-
nite difference formulation through the Forward Time Centered Space
(FTCS) scheme, by approximating the spatial and time derivatives as
advanced and centered finite difference formulas, respectively (Fletcher
and Srinivas, 1991; Anderson et al., 1997; Hoffmann and Chiang,
2004). For a generic point (𝑥𝑖 , 𝑦𝑗 ) within the discretized domain, at an
B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

Fig. 1. Schematic representation of the physical problem.

arbitrary time instant 𝑡𝑛 , 𝑖 and 𝑗 indicate the spatial indices of the point
(𝑥𝑖 , 𝑦𝑗 ) and 𝑛 indicates the time instant 𝑡𝑛 , as follows:
𝑛
𝑐(𝑥𝑖 , 𝑦𝑗 , 𝑡𝑛 ) = 𝑐𝑖,𝑗 (3)

Employing these approximations, after some algebraic manipula-

tion, it is achieved the following expression for the internal nodes of
the computational mesh:
( )
𝑛+1 𝑛
𝑟𝑗 𝑛 𝑛
𝑐𝑖,𝑗 = 𝑠𝑦 𝑐𝑖,𝑗−1 + 𝑠𝑥 + 𝑐𝑖−1,𝑗 + (1 − 2𝑠𝑥 − 2𝑠𝑦 )𝑐𝑖,𝑗
2
( ) (4)
𝑟𝑗 𝑛 𝑛
+ 𝑠𝑥 − 𝑐𝑖+1,𝑗 + 𝑠𝑦 𝑐𝑖,𝑗+1
2
with:
𝑢(𝑦𝑗 )𝛥𝑡 𝑢𝑗 𝛥𝑡 𝐸𝑥 𝛥𝑡 𝐸𝑦 𝛥𝑡
𝑟𝑗 = = , 𝑠𝑥 = , 𝑠𝑦 = (5)
𝛥𝑥 𝛥𝑥 𝛥𝑥2 𝛥𝑦2
Fig. 2. Nodes of the computation mesh.
where 𝛥𝑥 and 𝛥𝑦 represent the grid spacing in the 𝑥 and 𝑦 directions,
respectively, 𝛥𝑡 represents the time discretization step, 𝑟𝑗 , 𝑠𝑥 and 𝑠𝑦 are
coefficients resulting from the discretization procedure.
For the corners of the spatial mesh located at (0, 0) and (0, 𝑁𝑦 ) it is
The boundary conditions are handled with fictitious nodes (Fletcher
not necessary to use this procedure, since at 𝑥 = 0 a Dirichlet boundary
and Srinivas, 1991; Anderson et al., 1997; Noye, 1984; Ozisik, 1994).
condition is present.
For the boundary at 𝑦 = 0, the following expression is obtained:
( The expressions provided in Eqs. (4)–(10) can be used to calculate
𝑟 ) 𝑛
𝑛+1
𝑐𝑖,0 = 𝑠𝑥 + 0 𝑐𝑖−1,0 𝑛
+ (1 − 2𝑠𝑥 − 2𝑠𝑦 )𝑐𝑖,0 the concentration field within the computational mesh at successive
( 2 )
𝑟0 𝑛 time steps, thus representing the solution of the direct problem.
𝑛
+ 𝑠𝑥 − 𝑐𝑖+1,0 + 2𝑠𝑦 𝑐𝑖,1 +
2
2𝑠𝑦 𝛥𝑦
+ 𝜙2 (𝑖𝛥𝑥, 𝑛𝛥𝑡) (6) 3. Formulation and solution of the inverse problem
𝐸𝑦
For the boundary at 𝑦 = 𝐿𝑦 : In the present work, the inverse problem is formulated implicitly as
( 𝑟 𝑁𝑦 ) a minimization problem, aiming at estimating the parameters vector of
𝑛+1 𝑛 𝑛 𝑛
𝑐𝑖,𝑁 = 2𝑠𝑦 𝑐𝑖,𝑁 −1
+ 𝑠𝑥 + 𝑐𝑖−1,𝑁 + (1 − 2𝑠𝑥 − 2𝑠𝑦 )𝑐𝑖,𝑁 interest, 𝐏. Hence, an objective function, 𝑆(𝐏), may be defined to ex-
𝑦 𝑦 2 𝑦 𝑦
( 𝑟 𝑁𝑦 ) press a measure of the adherence between the calculated concentrations
𝑛
+ 𝑠𝑥 − 𝑐𝑖+1,𝑁 + and the available experimental measurements.
2 𝑦
Assuming that the experimental errors are additive, non-correlated,
2𝑠𝑦 𝛥𝑦
+ 𝜙1 (𝑖𝛥𝑥, 𝑛𝛥𝑡) (7) and follow a normal distribution with zero mean and constant stan-
𝐸𝑦
dard deviation, 𝜎𝑒𝑥𝑝 , the following likelihood function can be em-
For the boundary at 𝑥 = 𝐿𝑥 : ployed (Beck and Arnold, 1977; Orlande et al., 2011; Ozisik, 2000),
𝑛+1 𝑛 𝑛 𝑛 𝑛 which expresses the occurrence probability of the observed data 𝐘,
𝑐𝑁 = 𝑠𝑦 𝑐𝑁 + 2𝑠𝑥 𝑐𝑁 + (1 − 2𝑠𝑥 − 2𝑠𝑦 )𝑐𝑁 + 𝑠𝑦 𝑐 𝑁 (8)
𝑥 ,𝑗 𝑥 ,𝑗−1 𝑥 −1,𝑗 𝑥 ,𝑗 𝑥 ,𝑗+1 given the values of the parameters 𝐏:
It is important to highlight that the nodes at the corners of the { }
1 1
spatial mesh at (𝑁𝑥 , 0) and (𝑁𝑥 , 𝑁𝑦 ), as depicted in Fig. 2, may receive 𝐿(𝐏|𝐘) = √ exp − [𝐘 − 𝐂(𝐏)]⊤ [𝐘 − 𝐂(𝐏)] (11)
2
2𝜎𝑒𝑥𝑝
special treatment, as they must simultaneously satisfy two boundary (2𝜋𝜎 2 )𝑁𝑑
𝑒𝑥𝑝
conditions, one in the 𝑥 direction and the other in the 𝑦 direction.
For the corner located at 𝑥 = 𝐿𝑥 and 𝑦 = 0, it is employed the where 𝐏 is the parameter vector with 𝑁𝑝 components, 𝐘 is the vector
following expression: containing 𝑁𝑑 experimental data, and 𝐂(𝐏) is the vector containing
the predicted concentrations, as calculated from the solution of Eq. (1)
𝑛+1 𝑛 𝑛 𝑛
2𝑠𝑦 𝛥𝑦
𝑐𝑁 = 2𝑠𝑥 𝑐𝑁 +(1−2𝑠𝑥 −2𝑠𝑦 )𝑐𝑁 +2𝑠𝑦 𝑐𝑁 + 𝜙2 (𝑁𝑥 𝛥𝑥, 𝑛𝛥𝑡) (9) employing the set of parameters 𝐏, at the same positions and time
,0
𝑥 𝑥 −1,0 𝑥 ,0 𝑥 ,1 𝐸𝑦
instants of the measurements vector.
whereas for the corner at 𝑥 = 𝐿𝑥 and 𝑦 = 𝐿𝑦 it is achieved: According to the maximum likelihood approach, the choice of 𝐏
𝑛+1 𝑛 𝑛 𝑛 should be made to maximize the probability of occurrence of the
𝑐𝑁 = 2𝑠𝑦 𝑐𝑁 + 2𝑠𝑥 𝑐𝑁 + (1 − 2𝑠𝑥 − 2𝑠𝑦 )𝑐𝑁
,𝑁
𝑥 𝑦 𝑥 ,𝑁𝑦 −1 𝑥 −1,𝑁𝑦 𝑥 ,𝑁𝑦 experimental set (Orlande et al., 2011). This happens when the argu-
2𝑠𝑦 𝛥𝑦 (10) ment of the exponent of Eq. (11) is minimized. Therefore, the metric
+ 𝜙1 (𝑁𝑥 𝛥𝑥, 𝑛𝛥𝑡) which represents the adherence of the calculated concentrations to the
𝐸𝑦

3
B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

available measurements, in this case, can be expressed by Eq. (12): 0, and the problem becomes ill-conditioned (Ozisik, 2000). Hence, the
𝑁𝑑 analysis of det(𝐉⊤ 𝐉) for different scenarios may be relevant to assessing
∑( )2
𝑆(𝐏) = Y𝑖 − C𝑖 (𝐏) = [𝐘 − 𝐂(𝐏)]⊤ [𝐘 − 𝐂(𝐏)] (12) the inverse problem solution regarding non-uniqueness issues.
𝑖=1

If additional information is available regarding the values of the 3.2. Differential evolution algorithm
sought parameters, the use of Bayes’ theorem is very attractive, given
that, through Eq. (13), this a priori information can be easily in- The Differential Evolution (DE) is a metaheuristic optimization
corporated into the formulation of the inverse problem (Kaipio and method originally proposed by Storn and Price (1997). The method
Somersalo, 2004), as follows: is inspired by the genetic algorithm, simulating mutation and crossing
𝜋𝑝𝑟 (𝐏)𝜋(𝐘|𝐏) operations in a given population to achieve the global optimum of
𝜋(𝐏|𝐘) = (13) an objective function. It is a gradient-free algorithm designed to iden-
𝜋(𝐘)
tify the best decision variables in a continuous 𝑛-dimensional search
where 𝜋(𝐏|𝐘) is the posterior probability density, 𝜋𝑝𝑟 (𝐏) the prior space, presenting with good convergence properties in several tested
probability density, 𝜋(𝐘|𝐏) the likelihood function, and 𝜋(𝐘) is a nor- optimization problems (Holland, 1975; Simon, 2013; Yang, 2014).
malization constant. The iterative procedure of DE can be synthesized according to the
If 𝐏 can be modeled by a normal distribution with mean 𝝁𝑝𝑟 and following steps: definition of the initial population and updating the
covariance matrix 𝜴, the prior distribution can be represented as Beck population with mutation operators, crossing and selection until a given
and Arnold (1977), Aster et al. (2018): stop criterion is satisfied. In order to detail the method, consider 𝑁𝑝
{ ]}
1 1 1[ ]⊤ [ sought parameters in 𝐏 and a population with 𝑁𝑝𝑜𝑝 individuals. At
𝜋𝑝𝑟 (𝐏) = √ √ exp − 𝝁𝑝𝑟 − 𝐏 𝜴−1 𝝁𝑝𝑟 − 𝐏 (14)
2 any given generation 𝑔, the 𝑘ith individual of the population can be
(2𝜋)𝑁𝑝 |𝜴|
represented as:
Combining the prior information and the likelihood according to [ ]
Bayes’ theorem, the maximum a posteriori (MAP) objective function 𝐗𝑔𝑘 = 𝑥𝑘,1 , 𝑥𝑘,2 , … , 𝑥𝑘,𝑗 , … , 𝑥𝑘,𝑁𝑝 ,
(19)
can be defined as: 𝑘 = 1, 2, … , 𝑁𝑝𝑜𝑝 and 𝑗 = 1, 2, … , 𝑁𝑝
[ ]⊤ [ ]
𝑆MAP (𝐏) = [𝐘 − 𝐂(𝐏)]⊤ [𝐘 − 𝐂(𝐏)] + 𝝁𝑝𝑟 − 𝐏 𝜴−1 𝝁𝑝𝑟 − 𝐏 (15) Hence, a population of 𝑁𝑝𝑜𝑝 individuals at the 𝑔 ith generation can
which can be minimized in order to provide point estimates for the be expressed as:
sought parameters. ⎡ 𝐗𝑔1 ⎤ ⎡ 𝑥1,1 𝑥1,2 ⋯ 𝑥1,𝑗 ⋯ 𝑥1,𝑁𝑝 ⎤
⎢ 𝐗𝑔 ⎥ ⎢ 𝑥 𝑥2,2 ⋯ 𝑥2,𝑗 ⋯ 𝑥2,𝑁𝑝 ⎥
3.1. Sensitivity analysis ⎢ 2 ⎥ ⎢ 2,1 ⎥
𝑔 ⎢ ⋮ ⎥ ⎢ ⋮ ⋮ ⎥
𝐗 =⎢ 𝑔 ⎥=⎢
𝐗
⎢ 𝑘 ⎥ ⎢ 𝑥𝑘,1 𝑥𝑘,2 ⋯ 𝑥𝑘,𝑗 ⋯ 𝑥𝑘,𝑁𝑝 ⎥⎥
The sensitivity analysis can provide important information and
⎢ ⋮ ⎥ ⎢ ⋮ ⋮ ⎥
anticipate difficulties for the solution of inverse problems and is an ⎢𝐗𝑔 ⎥ ⎢ ⎥
important tool for the experimental design. By analyzing the sensitivity ⎣ 𝑁𝑝𝑜𝑝 ⎦ ⎣𝑥𝑁𝑝𝑜𝑝 ,1 𝑥𝑁𝑝𝑜𝑝 ,2 ⋯ 𝑥𝑁𝑝𝑜𝑝 ,𝑗 ⋯ 𝑥𝑁𝑝𝑜𝑝 ,𝑁𝑝 ⎦
coefficients, it is possible to evaluate the behavior of the observable The procedure is initialized with the definition of an initial popula-
quantity with respect to the sought parameters. The scaled sensitivity tion, i.e. 𝑔 = 1. This population is randomly generated and Yang (2014)
coefficients can be calculated as follows (Beck and Arnold, 1977; Beck affirms that the most applied technique for this randomization consists
et al., 1985): in using a uniformly distributed random variable to sample the search
𝜕C𝑖 (𝐏) space, that is, for 𝑔 = 1:
𝑋P𝑗 = P𝑗 , 𝑖 = 1, 2, … , 𝑁𝑑 and 𝑗 = 1, 2, … , 𝑁𝑝 (16)
𝜕P𝑗 ( )
𝑥𝑘,𝑗 = 𝑥𝐿 𝑈 𝐿
𝑗 + 𝑟𝑎𝑛𝑑 × 𝑥𝑗 − 𝑥𝑗 , 𝑘 = 1, 2, … , 𝑁𝑝𝑜𝑝 and 𝑗 = 1, 2, … , 𝑁𝑝
where 𝑋P𝑗 is the scaled sensitivity coefficient concerning the parameter
P𝑗 . It is desired that the sensitivity coefficients are relatively high (20)
and, when two or more unknowns are simultaneously estimated, their
sensitivity coefficients must be linearly independent, which graphically where 𝑟𝑎𝑛𝑑 is a random number from a uniform distribution in [0, 1],
and 𝑥𝐿 𝑈
means that they should not present the same slope in absolute value. 𝑗 and 𝑥𝑗 represent, respectively, the lower and upper limits of
In this work, as the derivatives cannot be analytically obtained, the sought parameters.
the sensitivity coefficients have been calculated using the central finite This initial population may then evolve throughout successive gen-
difference formula: erations. The first step of this iterative procedure is the application of
𝜕C𝑖 (𝐏) the mutation operator. For each vector 𝐗𝑔𝑘 of the current generation,
= another three distinct individuals 𝐗𝑔𝑟1 , 𝐗𝑔𝑟2 and 𝐗𝑔𝑟3 are randomly chosen
𝜕P𝑗
to make up a mutant vector by performing the following vectorial
C(P1 , P2 , … , P𝑗 + 𝛥P𝑗 , … , P𝑁𝑝 ) − C(P1 , P2 , … , P𝑗 − 𝛥P𝑗 , … , P𝑁𝑝 ) operation:
=
2𝛥P𝑗 ( )
𝐕𝑘 = 𝐗𝑔𝑟1 + 𝐹 𝐗𝑔𝑟2 − 𝐗𝑔𝑟3 , 𝑘 = 1, 2, … , 𝑁𝑝𝑜𝑝 (21)
(17)
with 𝐹 ∈ [0, 2] being the rate or factor of mutation and 𝐕𝑘 the 𝑘ith
Important information can also be obtained through the analysis of
mutant vector. It is worth noting that 𝐹 is responsible for weighting
the sensitivity matrix 𝐉 (Ozisik, 2000), as defined below:
the vectorial difference present in Eq. (21).
𝜕C1 𝜕C1 𝜕C1
⎡ ⋯ ⎤ Then, the crossing operator must be employed. A test vector, 𝐔𝑘 , is
⎢ 𝜕P1 𝜕P2 𝜕P𝑁𝑝
⎥ constructed as follows:
[ ⊤ ]⊤ ⎢ 𝜕C2 𝜕C2 𝜕C2 ⎥
𝜕𝐂 (𝐏) ⋯ {
𝐉(𝐏) = =⎢ 𝜕P1 𝜕P2 𝜕P𝑁𝑝 ⎥ (18) 𝑣𝑘,𝑗 , if 𝑟𝑎𝑛𝑑 ≤ 𝐶𝑟 or 𝑗 = 𝑗𝑟𝑎𝑛𝑑
𝜕𝐏 ⎢ ⋮ ⋮ ⋱ ⋮ ⎥ 𝑢𝑘,𝑗 = (22)
⎢ 𝜕C𝑁 𝜕C𝑁 𝜕C𝑁 ⎥ 𝑥𝑘,𝑗 , otherwise
⎢ 𝑑 𝑑
⋯ 𝑑 ⎥
⎣ 𝜕P1 𝜕P2 𝜕P𝑁𝑝 ⎦ in this expression, 𝐶𝑟 ∈ [0, 1] is the crossover rate, which controls the
If the sensitivity coefficients are too small or if they present a high components that will be transmitted to the test vector, and 𝑗𝑟𝑎𝑛𝑑 is an
level of linear dependence with each other, it is expected that det(𝐉⊤ 𝐉) ≈ element randomly chosen from the set {1, 2, … , 𝑁𝑝 } with the goal of

4
B.C. Lugão et al.
Fig. 3. Illustration of the crossover operation in the DE algorithm.
Fig. 4. Flowchart of the classic Differential Evolution algorithm.
guaranteeing that 𝐔𝑘 is not an exact copy of the mutant vector. Fig. 3
illustrates the mutation mechanism for a parameter vector with 𝑁𝑝 = 7
components.
The updating of the population for the next generation is then
performed using the selection operator. If the test vector is better
fitted, i.e. if it yields a lower value in the objective function than the
original individual, then it substitutes the original individual in the next
generation. This operation can be written as follows:
{
𝑔+1 𝐔𝑘 , if 𝑆(𝐔𝑘 ) ≤ 𝑆(𝐗𝑔𝑘 )
𝐗𝑘 = 𝑘 = 1, 2, … , 𝑁𝑝𝑜𝑝 (23)
𝐗𝑔𝑘 , otherwise,
After selecting the best individuals in the population, the muta-
tion, crossing and selection mechanisms are performed until the stop
criterion is satisfied. The most commonly employed stop criteria are
the number of generations, the magnitude of the improvement of the
solution, the number of evaluations of the objective function, and the
execution time (Bozorg et al., 2017). The flowchart of the DE algorithm,
with the main fundamental steps, is schematically presented in Fig. 4.
The DE algorithm, as here described, is readily available in the ip-
simpy package for python. It can be used with the following command:
DESolution=ipsimpy.DifferentialEvolution(OF,
Npop,LC,Options)
where OF is the objective function to be optimized; Npop is the
population size, LC are the search intervals for the sought parameters
of the problem; Options contains the DE parameters 𝐹 , 𝐶𝑟, 𝐺𝑚𝑎𝑥,
𝑇 𝑜𝑙, besides the option Summary. The Options vector can be set
with all or part of its elements (the omitted ones are assumed as the
default values in the Table 1). The variable DESolution stores the
results returning the estimated parameters, as well as the convergence,
5
Environmental Modelling and Software 156 (2022) 105488
Table 1
Default parameters of the DE algorithm in the ipsimpy package.
𝐹 𝐶𝑟 𝐺𝑚𝑎𝑥 𝑇 𝑜𝑙 Summary
0.5 0.8 100 10−6 False
the value of the objective function of the best solution and the compu-
tational time spent, in seconds. If Summary is True, at the end of the
minimization process all DESolution information will be printed.
More details on the ipsimpy package, including other optimization
methods available, can be obtained in the public project on Github, at
https://github.com/BrunoLugao/ipsimpy.git.
4. Results and discussion
The river characteristics in the study cases examined in this work
are motivated by an actual experimental setup by Rodrigues et al.
(2013) performed in the River São Pedro, located in the mountains of
Rio de Janeiro State, southeast Brazil. In that work, a one-dimensional
model was considered and the dispersion and advection coefficients
were estimated via an inverse problem approach. In the present work,
this experimental setup is first revisited to estimate the model pa-
rameters of the two-dimensional transport equation here employed,
Eqs. (1a)–(1d). Then, once the model considered is adequately cali-
brated, some numerical experiments are examined for the identification
of polluting sources released from the river margins, both simple and
multi-point, as schematically shown in Fig. 5.
As highlighted by Bozorg et al. (2017), for stochastic optimization
methods it is important to analyze several runs during the solution
B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

Fig. 5. Release scenarios analyzed.

of a problem as, due to the stochastic nature of the method, in each Table 2
Spill section characteristics.
run, a slightly different nearly optimal solution may be obtained. Thus,
in this work, the solution of the inverse problem is carried out, in all Name Value Unit

cases considered, for a set of at least 20 independent executions of the Flow Rate 𝑄𝑅 0.538 m3 ∕s
Transversal Section Area 𝐴𝑠 1.05 m2
differential evolution algorithm, adopting the number of generations
Width 𝐿𝑦 2.4 m
as the stopping criterion. The analysis of the results was based on the Average Depth 𝐻 0.44 m
mean, the standard deviation, the coefficient of variation, the worst and Average Velocity 𝑢̄ 0.41 m∕s
best estimates observed. The results were also evaluated in terms of the Slope 𝑆0 0.03 m∕m
fit between the calculated and the experimental concentrations (real White Background Concentration 𝑐0 15.5 mg∕𝓁

or simulated data) through the root mean square error (RMSE), the
determination coefficient (𝑅2 ), and the relative error of the pollutant
mass recovered (𝜖𝑀 ), as given below.
√
√
√ 1 ∑ 𝑁𝑑
( )2
RMSE = √ Y − C𝑖 (𝐏) (24)
𝑁𝑑 𝑖=1 𝑖
2
⎛ ∑𝑁𝑑 ( )( ) ⎞
⎜ Y𝑖 − Y C𝑖 (𝐏) − 𝐂(𝐏) ⎟
⎜ ⎟
𝑅2 = ⎜ √ ⎟
𝑖=1
√ (25)
⎜ √ 𝑁𝑑 ( ) √ 𝑁𝑑 ( ) ⎟
⎜√ √ ∑ 2 √∑ 2 ⎟
Y − Y √ C (𝐏) − 𝐂(𝐏)
⎜ 𝑖 𝑖 ⎟
⎝ 𝑖=1 𝑖=1 ⎠
| 𝑀𝑡𝑟𝑢𝑒 − 𝑀𝑐𝑎𝑙𝑐 |
𝜖𝑀 = || | × 100%
| (26)
| 𝑀𝑡𝑟𝑢𝑒 |
where Y is the mean of experimental data, 𝐂(𝐏) is the mean of the
calculated concentrations, 𝑀𝑡𝑟𝑢𝑒 is the true mass and 𝑀𝑐𝑎𝑙𝑐 is the
calculated mass, obtained from the expression: Fig. 6. Experimental data obtained 100 m upstream from the release point.

𝑀𝑐𝑎𝑙𝑐 = 𝑊 × 𝑡𝑤 (27)

where 𝑡𝑤 the duration of the constant load 𝑊 . When the load is not
known, assuming that the pollutant is completely mixed along the
cross-section, 𝑀𝑐𝑎𝑙𝑐 can be computed at position 𝑥𝑒𝑥𝑝 as:
𝑡𝑓
𝑀𝑐𝑎𝑙𝑐 = 𝑄 𝑐(𝑥𝑒𝑥𝑝 , 𝑡)𝑑𝑡 (28)
∫0
where 𝑄 represents the flow rate and 𝑡𝑓 the final simulation time.
All the codes were implemented in python language, except the
solution of the direct problem, which was implemented in Fortran 90
and converted into a python module using the f2py routine (Harris
et al., 2020). It is worth noting that the whole inverse analysis was
carried out using the ipsimpy package.
4.1. Model calibration and validation
Table 2 presents, the characteristics of the injection section of the
problem considered. The stretch in which the experiment took place is
shallow enough to justify a vertically integrated approach. On the other
hand, as the hypothetical monitoring takes place in a region where
the complete lateral homogenization might not have been achieved,
two-dimensional modeling, as adopted in this work, may be relevant.
The experiment consisted of the release of 2000 grams of sodium
chloride (NaCl) diluted in a bucket with approximately 15 liters of
water, which was instantaneously released into the central flow line.
Samples were taken at two points, respectively at 50 m and 100 m from
the release point at 𝑥𝑟𝑒𝑙𝑒𝑎𝑠𝑒 = 50 m every 15 s in the time interval from
𝑡 = 90 s to 𝑡 = 285 s, using a portable conductivity meter model EC
214. This conductivity meter has a resolution of 0.1 μScm−1 and an
accuracy of ± 1%. More details regarding the sampling process can be
found in Rodrigues et al. (2013). Fig. 6 depicts the passage of the plume
as a function of time in 𝑥𝑒𝑥𝑝 = 150 m and 𝑦𝑒𝑥𝑝 = 1.2 m.
It was considered a stretch of river of length 𝐿𝑥 = 200 m with
the injection of the tracer occurring at position 𝑥𝑟𝑒𝑙𝑒𝑎𝑠𝑒 = 50 m and
𝑦𝑟𝑒𝑙𝑒𝑎𝑠𝑒 = 1.2 m. Margin releases do not take place in this case and,
therefore, 𝜙1 = 𝜙2 = 0 in Eq. (1c). In order to model the instantaneous
release into the river, the following initial condition was adopted:
𝑀
𝑐(𝑥, 𝑦, 0) = 𝑐0 (𝑥, 𝑦) = 𝑐0 + 𝛿(𝑥 − 𝑥0 )𝛿(𝑦 − 𝑦0 ) (29)
𝐻

6
B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

Table 3
Finite differences numerical verification model calibration with 𝛥𝑡 = 0.04 s.
Spatial 𝑥 = 70 m 𝑥 = 100 m 𝑥 = 150 m
Mesh 𝑦 = 0.6 𝑦 = 1.2 𝑦 = 1.8 𝑦 = 0.6 𝑦 = 1.2 𝑦 = 1.8 𝑦 = 0.6 𝑦 = 1.2 𝑦 = 1.8
(𝑁𝑥 × 𝑁𝑦 ) t = 100 s
201 × 21 20.247 16.822 20.247 83.654 92.212 83.654 15.500 15.500 15.500
201 × 41 20.084 16.755 20.084 83.786 92.434 83.786 15.500 15.500 15.500
201 × 61 20.054 16.743 20.054 83.811 92.475 83.811 15.500 15.500 15.500
201 × 81 20.044 16.738 20.044 83.820 92.489 83.820 15.500 15.500 15.500
NDSolve 20.212 16.852 20.212 83.110 91.008 83.110 15.500 15.500 15.500
t = 200 s
201 × 21 15.509 15.502 15.509 20.098 17.776 20.098 50.392 56.970 50.392
201 × 41 15.507 15.501 15.507 19.926 17.669 19.926 50.544 57.148 50.544
201 × 61 15.507 15.501 15.507 19.895 17.650 19.895 50.572 57.181 50.572
201 × 81 15.507 15.501 15.507 19.884 17.643 19.884 50.582 57.193 50.582
NDSolve 15.509 15.502 15.509 19.953 17.708 19.953 50.614 57.125 50.614
t = 400 s
201 × 21 15.500 15.500 15.500 15.500 15.500 15.500 16.248 15.918 16.248
201 × 41 15.500 15.500 15.500 15.500 15.500 15.500 16.190 15.882 16.190
201 × 61 15.500 15.500 15.500 15.500 15.500 15.500 16.179 15.875 16.179
201 × 81 15.500 15.500 15.500 15.500 15.500 15.500 16.176 15.873 16.176
NDSolve 15.500 15.500 15.500 15.500 15.500 15.500 16.193 15.886 16.193

where 𝐻 is the average depth, 𝑀 is the pollutant mass, 𝑐0 is the white Table 4
Search bounds for the sought parameters in the model calibration.
background concentration present in the river, and 𝛿(⋅) is the Dirac
Delta function. 𝐏 Unit Lower Bound Upper Bound

In order to illustrate the convergence of the numerical solution 𝑢𝑚𝑎𝑥 m∕s 0.5 0.9
𝐸𝑥 m2 ∕s 0.1 1.5
of the two-dimensional transport equation here considered, as well
𝐸𝑦 m2 ∕s 0.0001 0.035
as provide verification of the code implementation, Table 3 presents
the calculated concentrations of the saline tracer, considering different
spatial meshes for 𝛥𝑡 = 0.04 s evaluated at times 𝑡 = 100, 200 and Table 5
400 s, comparing to an independent numerical solution obtained with Summary of 20 independent executions of DE for the Maximum Likelihood objective
function in model calibration.
the built-in routine NDSolve, available in the Wolfram Mathematica soft-
𝑢𝑚𝑎𝑥 [m∕s] 𝐸𝑥 [m2 ∕s] 𝐸𝑦 [m2 ∕s] 𝑆(𝐏) RMSE 𝑅2 𝜖𝑀 (%)
ware, running in its default configuration under automatic absolute and
relative error control. In these results, it is assumed 𝑢𝑚𝑎𝑥 = 1.5𝑢,
̄ and the Best 0.764 0.55 0.01 132.140 3.0788 0.965 0.11
Worst 0.763 0.56 0.01 132.690 3.0786 0.965 0.16
dispersion coefficients were calculated with the empirical expressions
Mean 0.762 0.55 0.01 132.670 3.0783 0.965 0.27
developed by Fischer et al. (1979), yielding 𝐸𝑥 = 0.2128 m2 ∕s and
Std. Dev. 0.0003 0.0012 0.00002 – – – –
𝐸𝑦 = 0.0075 m2 ∕s. The mesh chosen to be employed within the inverse CV (%) 0.05 0.21 0.33 – – – –
problem solution procedure is the one with 201 × 61 nodes, which
presented a good compromise between accuracy and computational
time. It should be highlighted that a stability analysis was performed
using the Von Neumann method, and it was verified that for the range small difference between the best, the worst and the average solutions,
of the parameters values considered in this work this mesh ensured which highlights the robustness of the minimization procedure. The
the non-amplification of numerical errors, i.e. stability of the numerical standard deviation of the results is remarkably low, demonstrating a
solution. small spread around the average. In all cases, a good fitting with the
Fig. 7 further illustrates the numerical solution obtained, by show- experimental data is achieved, with relative errors for the recovered
ing the evolution of the plume along the domain from 𝑡 = 15 s to 𝑡 = mass lower than 0.27%.
350 s. Note that the complete mixing zone occurs around 100 m down-
stream from the release site from 300 s, so from this point on, it would Fig. 9(a) presents the evolution of the objective function value
be feasible to employ one-dimensional models. It should be noted that a during the differential evolution algorithm for the cases regarding
different configuration of the advection and dispersion parameters can 𝐏𝑤𝑜𝑟𝑠𝑡 and 𝐏𝑏𝑒𝑠𝑡 , besides the average. Fig. 9(b) shows the experimental
anticipate or delay the homogenization along the cross-section. measurements to be compared with the two-dimensional transport
The inverse problem in the model calibration step considers the model (TDTM), given by Eq. (1), and those obtained by Rodrigues
minimization of the maximum likelihood objective function in order et al. (2013) using the one-dimensional advection–dispersion (ADM)
to estimate the advection and dispersion coefficients of the proposed and dispersion dead zone (DDZM) models. The DDZM presented the
[ ]⊤
two-dimensional transport equation, that is, 𝐏 = 𝑢𝑚𝑎𝑥 , 𝐸𝑥 , 𝐸𝑦 . The best results with a root mean square error of 1.244, followed by TDTM
following parameters were considered within the differential evolution and ADM with 3.078 and 3.265, respectively. This fitting difference
algorithm: 𝐹 = 0.75, 𝐶𝑟 = 0.8, 𝑁𝑝𝑜𝑝 = 15, 𝐺𝑚𝑎𝑥 = 100. The lower and
can be mainly explained by the ability of the dispersion dead zone
upper search bounds for each parameter are presented in Table 4.
model in reproducing asymmetric concentration curves, unlike other
Fig. 8 shows the scaled sensitivity coefficients concerning the sought
methodologies that obey Fick’s laws. It is noted that 𝐏𝑏𝑒𝑠𝑡 and 𝐏𝑤𝑜𝑟𝑠𝑡 ,
parameters, where one may observe a high sensitivity to the advection
coefficient, but also feasible sensitivities to the dispersion coefficients. for the two-dimensional transport model, were essentially coincident,
Moreover, the curves are not linearly dependent with respect to each even at the highest concentrations, evidencing the robustness of the
other at least in part of the time range from 𝑡 = 100 to 𝑡 = 400 s. minimization procedure here employed. Moreover, even for this sce-
Table 5 summarizes the 20 independent executions of the differen- nario in which a 1D model is feasible, the 2D model proposed in this
tial evolution algorithm for the model calibration. One may observe a work is clearly able to provide a better fitting to the experimental data.

7
B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

Fig. 7. Time evolution of the calculated concentrations for the calibration and validation scenario.

Table 6
Exact values and search intervals for the sought parameters Case 1.
𝐏 Exact value Unit Margin Lower Bound Upper Bound
𝑊1 5.0 g∕s Left 0.0 10.0
𝑋1 20.0 m Left 0.0 150.0

1, 2 and 3, similarly to Section 4.1, yielding satisfactory results, which

are here omitted for the sake of brevity.

Fig. 8. Scaled sensitivity coefficients model calibration.
4.2. Identification of pollutant releases
Some numerical results are now presented regarding the estimation
of pollutant releases at specific locations of the river margins. The
pollutant releases are characterized by the pollutant loads and the
release locations. Three cases are addressed: in Case 1 a single point of
release is considered; in Case 2, two points of release are investigated,
both at the same margin; whereas in Case 3 also two points of release
are considered, but one at each margin of the river.
In these cases, the parameter vector comprises information about
the pollutant source, load (𝑊 ) and spill position (𝑋), with the advective
and dispersive parameters (𝑢𝑚𝑎𝑥 , 𝐸𝑥 and 𝐸𝑦 ), being the same as those
found in the model calibration. As real experimental data were not
available, synthetic data simulated from the solution of the direct
problem were used, considering a vector of exact parameters 𝐏𝑒𝑥𝑎𝑐𝑡 , by
adding Gaussian noise with zero mean and constant standard deviation
𝜎𝑒𝑥𝑝 , in the order of 2% of the maximum concentration of the pollutant
at the monitoring site, as follows:
Y𝑖 = C𝑖 (𝐏𝑒𝑥𝑎𝑐𝑡 ) + 𝑒𝑖 , 𝑒𝑖 ∼ 𝑁(0, 𝜎𝑒𝑥𝑝 ), 𝑖 = 1, 2, … , 𝑁𝑑
where 𝑒𝑖 are random errors drawn from the Normal distribution,
𝑁(0, 𝜎𝑒𝑥𝑝 ).
The measurements are considered to be taken at a monitoring site
located at 𝑥𝑒𝑥𝑝 = 150 m and 𝑦𝑒𝑥𝑝 = 1.2 m, where data are measured
from 𝑡 = 15 s to 𝑡 = 540 s, at 15 s interval, yielding a total of 𝑁𝑑 = 36
measurements.
It is worth mentioning that mesh convergence and numerical verifi-
cation of the solution was carried out for the release scenarios of Cases
Case 1
Case 1 involves a single point of release in the right margin of
the stretch of river considered. The boundary conditions at 𝑦 = 0 and
𝑦 = 𝐿𝑦 , in Eq. (1), may then be written as follows:
𝜕𝑐 ||
= 𝜙2 (𝑥, 𝑡) = 0 (31a)
𝜕𝑦 ||𝑦=0
𝜕𝑐 || 𝑊
𝐸𝑦 = 𝜙1 (𝑥, 𝑡) = 1 𝛿(𝑥 − 𝑋1 ) (31b)
𝜕𝑦 ||𝑦=𝐿𝑦 𝐻
where 𝑊1 and 𝑋1 are, respectively, the load and the release location,
and 𝛿(⋅) is the Dirac delta function.
Fig. 10 shows the evolution of concentrations in the spatial domain
between time instants 𝑡 = 50 s and 𝑡 = 400 s, using the boundary con-
ditions given by Eqs. (31)a–b. It can be seen that, unlike the scenario
with an instantaneous release, where the pollutant was inserted in the
center of the river course, the complete mixing zone still does not occur
at 100 m from 𝑋1 . This fact was already expected since, according to
the studies by Fischer et al. (1979) and Thomann and Mueller (1987),
the distance required for complete homogenization is greater. Here, it
becomes evident the importance of adopting the proposed 2D model in
the release scenarios studied.
The time evolution of the scaled sensitivity coefficients for the
[ ]⊤
sought parameters 𝐏 = 𝑊1 , 𝑋1 , as calculated at the measurement
site, are presented in Fig. 11. One may observe the curves are linearly
independent in the interval between 𝑡 = 100 s and 𝑡 = 400 s and have
(30) relatively high sensitivities to both parameters.
In this case, the uniqueness of the inverse problem solution is
expected, only the maximum likelihood objective function is employed,
Eq. (12), which is minimized using the differential evolution algorithm
with 𝐹 = 0.75, 𝐶𝑟 = 0.8, 𝑁𝑝𝑜𝑝 = 10 and stopping criterion 𝐺𝑚𝑎𝑥 = 20.
The exact values, as well as the search intervals considered for the
parameters, are presented in Table 6.
The results of the 20 executions of the inverse problem solution
with DE are presented in Table 7. One may observe that the worst

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B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

Fig. 9. Results for the model calibration.

Fig. 10. Plume dispersion over time for Case 1.

Fig. 11. Scaled sensitivity coefficients Case 1.

solution presents the objective function value approximately 3 times
greater than the mean value. Nevertheless, good estimates are still
achieved for both parameters, 𝑊1 and 𝑋1 , very close to the exact
expected values of 𝑊1 = 50 g∕s and 𝑋1 = 5 m. The average of the 20
independent solutions yielded relative errors of 0.27% and 0.53% for
the load (𝑊1 ) and the release location (𝑋1 ), respectively. Fig. 12 further
illustrates the robustness of the inverse problem solution, presenting the
evolution of the objective function value along with the generations of
DE, in Fig. 12(a), and the comparison of the calculated concentrations
with the estimated parameters against the simulated measurements, in
Fig. 12(b). In these results, one may observe general good behavior
even for the worst-ranked solution.
Case 2
Case 2 involves two points of release in the right margin of the
stretch of river considered. The boundary conditions at 𝑦 = 0 and

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B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

Fig. 12. Results for the Case 1.

Table 7 Table 8
Summary of 20 independent executions of DE for the Maximum Likelihood objective Exact values and search intervals for the sought parameters in Case 2.
function in Case 1. 𝐏 Exact Value Unit Margin Lower Bound Upper Bound
𝑊1 [g∕s] 𝑋1 [m] 𝑆(𝐏) RMSE 𝑅2 𝜖𝑀 (%)
𝑊1 5.0 g∕s Left 0.0 10.0
Best 4.973 50.620 1.054 0.171 0.998 0.55 𝑋1 20.0 m Left 0.0 150.0
Worst 5.068 52.671 2.941 0.286 0.997 1.37 𝑊2 2.5 g∕s Left 0.0 10.0
Mean 4.986 50.265 1.069 0.172 0.998 0.27 𝑋2 80.0 m Left 0.0 150.0
Std. Dev. 0.043 0.919 – – – –
CV (%) 0.9 1.8 – – – –

In order to examine the inverse problem solution without prior

𝑦 = 𝐿𝑦 , in Eq. (1), now may be written as follows:
𝜕𝑐 ||
= 𝜙2 (𝑥, 𝑡) = 0
𝜕𝑦 ||𝑦=0
𝜕𝑐 | 𝑊 𝑊
𝐸𝑦 || = 𝜙1 (𝑥, 𝑡) = 1 𝛿(𝑥 − 𝑋1 ) + 2 𝛿(𝑥 − 𝑋2 )
𝜕𝑦 |𝑦=𝐿𝑦 𝐻 𝐻
where 𝑊1 and 𝑊2 are the loads at the release locations 𝑋1 and 𝑋2 ,
[ ]⊤
respectively, yielding the sought parameters 𝐏 = 𝑊1 , 𝑋1 , 𝑊2 , 𝑋2 of
the inverse problem. It should be noted that (𝑋1 , 𝑊1 ) represents the first
source and (𝑋2 , 𝑊2 ) the second, as already illustrated in Fig. 5.
Fig. 13 shows the evolution of the plume at some time instants using
the boundary conditions given by Eqs. (32a–b). It is interesting to note
that at the time instant 𝑡 = 100 s the pollutant does not reach the
right margin of the river course yet. Furthermore, the complete mixing
zone is further away, since the second source is located at the position
𝑥 = 80 m. Once again, this clearly illustrates the importance of the
2D model adopted in this work for dealing with the pollutant sources
released from the margins of the river.
The scaled sensitivity coefficients for the sought parameters, as
calculated at the measurement site, i.e. at 𝑥𝑒𝑥𝑝 = 150 m and 𝑦𝑒𝑥𝑝 =
1.2 m, are presented in Fig. 14. One may observe that all curves show
reasonable sensitivities regarding all parameters. The simple observa-
tion of Fig. 14(a) may lead to the impression that the curves present
linear independence among them, but the linear combination of two or
more curves can yield a significant correlation with other curves, which
is not obvious from simple observation. In fact, to better address, the
uniqueness of the inverse problem solution one may observe Fig. 14(b),
which present the evolution of the determinant of 𝐉⊤ 𝐉 for three dif-
ferent groups of parameters. It should be noted that if both pollutant
releases are estimated simultaneously, the order of det(𝐉⊤ 𝐉) drops from
103 to 10−6 , clearly suggesting that uniqueness of the inverse problem
[ ]⊤
solution is not expected in this case for 𝐏 = 𝑊1 , 𝑋1 , 𝑊2 , 𝑋2 . In fact,
by inspection of the boundary condition given by Eq. (32b), it may be
clear that interchanging the values of 𝑊1 and 𝑋1 with 𝑊2 and 𝑋2 leads
to the same mathematical problem, yielding the non-uniqueness of this
inverse problem solution.
information about the releases, the maximum likelihood objective func-
tion, Eq. (12), is first employed, minimized using the differential evo-
lution algorithm with 𝐹 = 0.75, 𝐶𝑟 = 0.8, 𝑁𝑝𝑜𝑝 = 20 and stopping
(32a)
criterion 𝐺𝑚𝑎𝑥 = 60. The exact values, as well as the search inter-
vals considered for the parameters, are presented in Table 8. Fig. 15
(32b) graphically summarizes the solutions of 100 independent executions
of DE, and clearly illustrates the non-uniqueness behavior previously
discussed. In the dispersion graphs and histograms of the estimates
for the location and load, one may clearly observe that both solutions
are identified. The estimation of the two releases presents solutions
grouped around two main minima of the objective function, i.e., both
(𝑊1 , 𝑋1 ) and (𝑊2 , 𝑋2 ) can interchangeably be (5, 20) or (2.5, 80). These
results demonstrate that even in the absence of any prior information
and despite the issues regarding non-uniqueness of the inverse problem
solution, the inverse analysis through the minimization of the objective
function with DE may yield relevant information regarding the possible
locations and loads of the releases.
Now we examine the solution to this inverse problem within the
Bayesian framework, i.e. assuming prior information may be available
regarding the location of the pollutant releases. For instance, this
information could be retrieved from any previous knowledge of most
critical pollutant release locations within a river segment or from the
solutions previously obtained and depicted in Fig. 15, where the two lo-
cations are clearly identified. Hence, besides the information provided
in Table 8, the prior information was modeled by a normal distribution,
as provided in Eq. (14), with prior mean for 𝑋1 and 𝑋2 as 20 m and
80 m, respectively, and a standard deviation of 5 m. Table 9 presents
the results of 20 independent executions of the DE algorithm for the
minimization of the MAP objective function, with 𝐺𝑚𝑎𝑥 = 60 in this
case, demonstrating that the prior information considered regarding the
location of the releases may avoid the non-uniqueness of the inverse
problem solution. One may observe consistent estimates, with the
worst result yielding only 0.77% error in the recovered mass, 𝜖𝑀 . The
metrics related to the adherence to the experimental set, RMSE, and 𝑅2 ,
also showed significant similarity in all the estimates. Fig. 16 further
illustrates the robustness of the inverse problem solution, presenting the
evolution of the objective function value along with the generations of

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B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

Fig. 13. Plume dispersion over time for Case 2.

Fig. 14. Sensitivity analysis for Case 2.

Table 9 inverse problem. One may observe that (𝑊1 , 𝑋1 ) represents the first
Summary of independent executions of DE for the Maximum a Posteriori objective source and (𝑊2 , 𝑋2 ) the second, as already shown in Fig. 5.
function in Case 2.
Fig. 17 shows the evolution of the concentrations calculated at
𝑊1 [g∕s] 𝑋1 [m] 𝑊2 [g∕s] 𝑋2 [m] 𝑆MAP (𝐏) RMSE 𝑅2 𝜖𝑀 (%)
some selected time instants, with the boundary conditions given by
Best 4.888 19.99 2.609 80.73 2.364 0.255 0.998 0.04 Eqs. (33)a–b. One may clearly observe the arrangement of the fonts
Worst 4.781 18.44 2.661 79.01 2.751 0.269 0.998 0.77
on opposite margins, in the positions 𝑋1 = 20 m and 𝑋2 = 80 m. Again,
Mean 4.834 19.44 2.657 79.81 2.354 0.256 0.998 0.13
it is worth noting that at 𝑡 = 100 s the two plumes begin to combine
Std. Dev. 0.066 0.719 0.069 0.696 – – – –
approximately at 𝑦 = 0.9 m and a 2D model is necessary.
CV (%) 1.36 3.70 2.61 0.87 – – – –
Similar to Case 2, the time evolution of the scaled sensitivity coef-
[ ]⊤
ficients for the sought parameters 𝐏 = 𝑊1 , 𝑋1 , 𝑊2 , 𝑋2 , as calculated
at the measurement site, i.e. at 𝑥𝑒𝑥𝑝 = 150 m and 𝑦𝑒𝑥𝑝 = 1.2 m, are
DE, in Fig. 16(a), and the comparison of the calculated concentrations presented in Fig. 18 for Case 3. The curves show reasonable sensitivities
with the estimated parameters against the simulated measurements, in with respect to all parameters, but the simple observation of Fig. 18(a)
Fig. 16(b). In these results, general good behavior is observed, even for can be misleading regarding the linear dependence of the sensitivity
the worst-ranked solution. coefficients. To better address the uniqueness of the inverse problem
solution one may observe Fig. 18(b), which present the evolution of the
Case 3 determinant of 𝐉⊤ 𝐉 for three different groups of parameters. It should
In Case 3, once again, the case of two points of release is investi- be noted that if both pollutant releases are estimated simultaneously,
gated, but now each release location is assumed at different margins of the order of det(𝐉⊤ 𝐉) drops from 104 to 10−5 , clearly suggesting that
the stretch of river considered. The boundary conditions at 𝑦 = 0 and uniqueness of the[ inverse problem
]⊤ solution is not expected also in this
𝑦 = 𝐿𝑦 , in Eq. (1), now may be written as follows: case for 𝐏 = 𝑊1 , 𝑋1 , 𝑊2 , 𝑋2 . Once again, by inspection, we can
𝜕𝑐 || 𝑊 observe that interchanging the loads at the releases locations yields
− 𝐸𝑦 = 𝜙2 (𝑥, 𝑡) = 2 𝛿(𝑥 − 𝑋2 ) (33a)
𝜕𝑦 ||𝑦=0 𝐻 calculated concentrations at the monitoring site that are very similar
| to each other, as illustrated in Fig. 19.
𝜕𝑐 𝑊
𝐸𝑦 || = 𝜙1 (𝑥, 𝑡) = 1 𝛿(𝑥 − 𝑋1 ) (33b) The inverse problem solution without prior information regarding
𝜕𝑦 |𝑦=𝐿𝑦 𝐻
the releases, i.e. the solution obtained with the minimization of the
where 𝑊1 and 𝑊2 are the loads and 𝑋1 and 𝑋2 are the respective maximum likelihood objective function, Eq. (12), is investigated with
[ ]⊤
locations, yielding the sought parameters 𝐏 = 𝑊1 , 𝑋1 , 𝑊2 , 𝑋2 of the the DE algorithm set with 𝐹 = 0.75, 𝐶𝑟 = 0.8, 𝑁𝑝𝑜𝑝 = 20 and stopping

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B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

Fig. 15. Results of 100 independent executions of DE for the Maximum Likelihood objective function Case 2.

Fig. 16. Results for Case 2.

criterion 𝐺𝑚𝑎𝑥 = 60. The exact values of this test case, as well as Table 10
the search intervals considered for the parameters are presented in Exact values and search intervals for the sought parameters in Case 3.

Table 10. Fig. 20 graphically summarizes the solutions of 100 indepen- 𝐏 Exact Value Unit Margin Lower Bound Upper Bound
dent executions of DE, presenting the dispersion graph and histograms 𝑊1 5.0 g∕s Left 0.0 10.0
regarding the locations and loads. These results clearly illustrate the 𝑋1 20.0 m Left 0.0 150.0
non-uniqueness behavior. One may observe that the estimation of the 𝑊2 2.5 g∕s Right 0.0 10.0
𝑋2 80.0 m Right 0.0 150.0
two releases presents solutions grouped around two main minima of the
objective function, i.e., both (𝑊1 , 𝑋1 ) and (𝑊2 , 𝑋2 ) can interchangeably
be (5, 20) or (2.5, 80). These results demonstrate, also for this case, that
even in the absence of any prior information and despite the issues The analysis is now addressed towards the consideration of prior
regarding non-uniqueness of the inverse problem solution, the inverse
information available concerning the location of the releases. Again,
analysis through the minimization of the objective function with DE is
capable of bringing relevant information regarding the locations and this information could be retrieved from any previous knowledge of
loads of the releases. most critical pollutant release locations within a river segment or from

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B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

Fig. 17. Plume dispersion over time for Case 3.

Fig. 18. Sensitivity analysis for Case 3.

Fig. 19. non-uniqueness of the inverse problem solution in Case 3.

the solutions previously obtained and depicted in Fig. 20, where the provided in Table 10, the prior information was modeled by a normal
two locations are clearly identified. Hence, besides the information distribution, as provided in Eq. (14), with prior mean for 𝑋1 and 𝑋2

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B.C. Lugão et al. Environmental Modelling and Software 156 (2022) 105488

Fig. 20. Results of 100 independent executions of DE for the Maximum Likelihood objective function Case 3.

Table 11 developed by the authors, named ipsimpy. The results first illustrated
Summary of independent executions of DE for the Maximum a Posteriori objective
the estimation of the advective and dispersive parameters of the 2D
function in Case 3.
direct model proposed for set of real experimental data, providing the
𝑊1 [g∕s] 𝑋1 [m] 𝑊2 [g∕s] 𝑋2 [m] 𝑆MAP (𝐏) RMSE 𝑅2 𝜖𝑀 (%)
calibration and validation of the model, besides the verification of
Best 4.820 20.32 2.617 78.84 2.791 0.276 0.998 0.84
Worst 4.837 21.15 2.573 76.70 3.295 0.279 0.998 1.19
the numerical solution employed. Some numerical experiments were
Mean 4.841 20.56 2.596 78.82 2.746 0.276 0.998 0.84 then performed aiming at evaluating the estimation of simple and
Std. Dev. 0.060 0.321 0.059 0.709 – – – – multi-point pollution sources in the following scenarios: (i) Case 1:
CV (%) 1.25 1.56 2.28 0.90 – – – – a single release point, (ii) Case 2: two release points on the same
margin and (iii) Case 3: two release points release at different mar-
gins. All cases showed good adherence to the simulated experimental
data, yielding coefficients of determination above 0.99. In addition,
as 20 m and 80 m, respectively, and a standard deviation of 5 m. The
MAP objective function, Eq. (15), is then minimized with DE assuming the relative error of the pollutant mass recovered remained below
𝐹 = 0.75, 𝐶𝑟 = 0.8, 𝑁𝑝𝑜𝑝 = 20 e 𝐺𝑚𝑎𝑥 = 60. 2% in all solutions. For multiple releases, limitations associated with
Table 11 presents the results of 20 independent executions of DE the non-uniqueness of the inverse problem solution were observed.
for the inverse problem solution, while Fig. 21 shows the convergence Nonetheless, even without considering any prior knowledge regarding
of the differential evolution algorithm as well as the comparison be- spills positions, the proposed methodology was able to obtain relevant
tween calculated and measured (simulated) concentrations. The results information on source identification, such as the clear identification
demonstrate that the prior information considered is capable of avoid- of the two release locations in Cases 2 and 3. It was also shown that
ing the non-uniqueness of the solution, with the coefficient of variation this information, modeled as prior information within the Bayesian
of the 20 execution yielding only CV = 2.28% in the worst case, for the context through the MAP objective function, was able to overcome the
load 𝑊2 . The metrics related to the adherence to the experimental set, non-uniqueness issues. In light of the constantly increasing challenges
RMSE, and 𝑅2 , also shows significant similarity in all the estimates. for managing surface water resources, the computational approaches
developed in this work can provide feasible decision-making tools to
5. Concluding remarks assist environmental agencies either in the analysis of critical scenarios,
in the environmental licensing process, in the quantification of pollut-
The present study addressed the identification and quantification ing substances or for the identification of probable spills in violation
of point pollution sources, both simple and multi-point, released from of environmental legislation guidelines. This work may now evolve
river margins. The direct problem was modeled by the towards the simultaneous analysis of the hydrodynamics of the flow,
two-dimensional advection–diffusion equation and solved with an ex- which would extend the applicability of this study to more complex
plicit finite difference scheme. The inverse problem was formulated geometries. Furthermore, the formulation and solution of an inverse
implicitly and treated as a minimization problem, and then solved with problem for function estimation, aiming to identify transient point
the differential evolution algorithm, as available in the Python package sources, may also be considered.

14
B.C. Lugão et al.
Fig. 21. Results for Case 3.
Declaration of competing interest
The authors declare that they have no known competing finan-
cial interests or personal relationships that could have appeared to
influence the work reported in this paper.
Data availability
Data will be made available on request.
Acknowledgments
This study was financed in part by CAPES - Coordenação de Aper-
feiçoamento de Pessoal de Nível Superior - Brasil, Finance Code 001, by
CNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
(Award number 305086/2021-9) and by FAPERJ - Fundação Carlos
Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro (Award
number E-26/202.746/2019).
Software availability
Name of the package: ipsimpy
Availability: https://github.com/BrunoLugao/ipsimpy.git
Developer: Bruno Carlos Lugão
Year first available: 2022
Software required: Python Version 3.X
Operation systems: Windows/Linux
Programming language: Python
License: GPL-3.0
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