Sedimentation rate estimation during

and after infiltration for simulating

environmental deterioration due to
subsurface soil/water contamination
Cite as: AIP Conference Proceedings 2611, 130001 (2022); https://doi.org/10.1063/5.0120344
Published Online: 23 November 2022

Stephanos D. V. Giakoumatos and Odysseas N. Kopsidas

AIP Conference Proceedings 2611, 130001 (2022); https://doi.org/10.1063/5.0120344 2611, 130001

© 2022 Author(s).
Sedimentation Rate Estimation During and after Infiltration
for Simulating Environmental Deterioration due to
Subsurface Soil/Water Contamination

Stephanos D.V. Giakoumatos 1, a) and Odysseas N. Kopsidas 2, b)

1
Department of Industrial Management & Technology, School of Maritime and Industrial Studies, University of
Piraeus, Karaoli & Dimitriou St. 80, 185 34, Greece
2
Department of Economics, Aristotle University of Thessaloniki, University campus, 54124, Greece
a)
Corresponding author: sgiakou@hotmail.com
b)
odykopsi@yahoo.gr.

Abstract. This work deals with infiltration rate estimation by selecting a reliable model in order to optimize surface loading,
L, with fertilizers/pesticides/herbicides in a way that gives the best combination between agricultural production and
environmental impact, considered as conflict variables. Initially, Lopt is determined by means of maximizing total benefit,
a procedure where environmental cost influences the partial benefits. Since this kind of conceptual optimization gives rise
to certain difficulties, especially when implementing under real conditions, we have designed/developed an algorithmic
procedure under the form/discipline of dynamic programming. Subsequently, we decomposed the total process of
infiltration into sub-processes and study one of them, specifically sedimentation, since it appears in both, the soil and the
underground water table, while contributes to pollution in situ and ex situ, when underground flow of contaminated water
acts as a carrier. An innovative model is presented under the form of an inverse sigmoid function, simulating sedimentation
kinetics, and its superiority over the first order kinetic model widely used up to now is proved, especially in the first stages
of sedimentation, which are of critical importance from the engineering point of view. Finally, we develop a network of
ASTM Standard Methods and Recommended Practices, properly enriched with absolutely relevant scientific/applicable
references to fill up/bridge the gap of the informative texture between cited Standards and accordingly provide a
dedicated/internal Knowledge Base.

INTRODUCTION
Infiltration is a complex environmental process by which an aquatic solution (possibly contaminated with
insoluble/dispersed particles or micelles) enters the ground under the gravity force and/or the capillary action.
Although water may be initially pure (e.g., in the case of rain or during ice melting) it is subsequently contaminated
by agricultural or/and industrial wastes (even domestic residues from washing machines, like trisodium phosphate,
pentasodium triphosphate, sodium tripolyphosphate, widely known as TSP, PSTP, STPP, respectively), coexisting in
the soil. The partial sub-processes which are taking place until the infiltration water reaches the ground water table
are, inter alia, common filtration, chemical reaction (depending on the layers of sedimentary rock/soil the water is
passing through), biochemical conversion, sedimentation, coagulation, flocculation.
Certain sub-processes may be responsible for the soil porosity change during infiltration. Hydrolysis causing
congruent dissolution (by producing dissolved species) contributes to widening of pores, as it is the case of
Al OH production from the solid phase mineral albite:

NaAlSi O s + 8 H O l → Na aq Al OH aq 3 Si OH aq 2 OH aq (1)
(albite)

International Conference of Computational Methods in Sciences and Engineering ICCMSE 2021

AIP Conf. Proc. 2611, 130001-1–130001-11; https://doi.org/10.1063/5.0120344
Published by AIP Publishing. 978-0-7354-4247-4/$30.00

130001-1
 Where the symbols in parentheses indicate the phase (solid, liquid, gas, aquatic solution/colloid) within which each
species (reactant or product) exists.
The same sub-process, under different conditions, may cause incongruent dissolution (by producing solid species),
as it is the case of gibbsite Al OH production from the same mineral:

NaAlSi O s +8H O l → Al OH s Na aq 3Si OH aq OH aq (2)

(albite) (gibbsite)

In such cases, the volume difference between the two solid - phase species (reactant and product) should be
calculated in order to determine the porosity change in the soil matrix. In practice, sub-processes are combined,
especially when certain aquatic contaminants are present. For example, in the presence of oxalic acid, which is easily
dissociating to release C O ˗ , a soluble complex is formed with Al contained in a soil constituent named ‘muscovite’
to enhance the congruent dissolution through hydrolysis:

K Si Al Al O OH s 6C O H aq 8H O l →
→ 2K aq 6C O Al aq 6Si OH aq 8OH aq (3)
(muscovite)

Therefore, enhancement of this congruent dissolution is taking place, since the soluble complex C O Al ,
contributing to preventing hydrolysis of Al3+ ions, which might lead to solid phase gibbsite sedimentation, as shown
in the corresponding reaction mentioned above. Incongruent dissolution may also take place through “cation
exchange” under proper conditions, contributing to porosity change, as it is the case of muscovite forming vermiculite
in soils that retain both Ca2+ and Si(OH)4. Muscovites’ crystal incorporates water layers in lamellar structure which
are subjected to the hydration and dehydration processes. Vermiculite is occurred in a plethora of structural variations
[1].

K Si Al Al O OH s 0.77 Ca aq 1.33 Si OH aq 0.44 H →

(muscovite)
→ 1.11 Ca . Si . Al . Al O OH s 2K aq 2.66 H O l 4
(vermiculite)

The Ca ion exchanges with K to replace it and form the respective interlayer sub-structure in vermiculate
(evidently favored in a poorly drained, calcareous soil having abundant dissolved calcium ions and silica acid in the
soil solution).

A significant change of soil/rock porosity can be caused by acidic or basic industrial wastewater. For example,
such a change may be due to the reaction of a phosphate containing ore, essentially with a fluorapatite of the general
empirical formula Ca PO F or Ca PO F, when the wastewater is coming from a H SO production unit, in
which case a simplified reaction can be represented as follows:

3Ca PO ∙ CaF s 10 H SO l 20 H O l → 2 HF g 10 CaSO ∙ 2H O s 6 H PO 5

(fluorapatite) (gypsum)

The net porosity change is the volume difference between fluorapatite and gypsum, the formation of the latter is
considered to be unavoidable even if only calcium carbonate is present in the soil (eq. 6):

CaCO s H SO l → CaSO s H O l CO g 6

Similar contaminants are released in the case of phosphate fertilizers production when sulphuric acid is used as
raw material though this is not the case when phosphoric acid is used as raw material to obtain a more concentrated
form of calcium dihydrogen-phosphate with an overall higher P O level, due to porosity decrease, since no gypsum
is coproduced as a waste:

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 Ca PO 4H PO → 3Ca H PO 7

Special soil/water contamination due to infiltration may take place in oilfield [2], polluted aquifer [3], karstic chalk
layers [4], open air ponds used to stabilize wastewater [5], while storm water infiltration management is a topic of
significant interest because of its connection with risk assessment [6-12]. As regards modelling, it extends from
deterministic/stochastic/probabilistic to possibilistic (fuzzy logic based) approaches [13-20].
In general, the infiltration rate depends mainly on (i) ground surface loading with (waste)water, (ii) the soil
porosity, and (iii) the vegetation coverage. Since raindrop is an exogenous/climatic parameter, we can minimize the
adverse environmental impact, while taking into account the agricultural production, by determining surface loading,
L, with fertilizers/pesticides/herbicides, which gives best results (i.e., the maximum total benefit Bmax).
From an Operational Research or Decision Making point of view, we can determine the optimal value Lopt by
maximizing the total benefit B(L)=B1(L) + B2(L), where the partial benefits B1 and B2 depend on agricultural
production and soil/water contamination impact, respectively. The first one is an increasing function of L with
decreasing rate (i.e., dB1/dL > 0, d2B1/dL2 < 0), because of the validity of the Law of Diminishing (marginal or
differential) Returns. The second one is a decreasing function of L with decreasing algebraic or increasing absolute
rate (i.e., dB2/dL < 0, d2B2/dL2 <0 or d|dB /dL| dL 0, because of disproportional deterioration of subsurface water
mainly used either for irrigating downstream crops or for making potable water. Evidently, Lopt at Bmax is the abscissa
of the equilibrium point of the tradeoff between B1 and B2, where the marginal partial benefits are equal to each other:
i.e., MB1 = MB2, for MB1 = dB1/dL and MB2 =|dB /dL|.
MB

(a) (b)

FIGURE 1. (a) Dependence of the partial benefits B1 and B2 on surface loading L, and shifting of Lopt to L'opt, in case of
changing the downstream crops to more pollution resistant ones; the thick line represents the locus of Bmax points when this
change takes place. (b) Dependence of the partial benefits B1 and B2 on surface loading L, and shifting of Lopt to L''opt, in case of
establishing a wastewater treatment unit to produce water suitable for irrigating the downstream crops.

In case of changing the downstream crops to more pollution resistant ones, the B2 curve will move upwards to B'2
becoming more level, since the environmental impact will decrease disproportionately higher in the region of higher
L-values; as a result, Lopt is shifting to L'opt, where the L'opt > Lopt as shown in Fig. 1a.

130001-3
 In case we establish a wastewater treatment unit before its usage to make irrigation water, (by means of the best
available technique not entailing excessive cost, widely known as BATNEEC), the B2 curve will move downwards
to B''2 becoming steeper, since the water specification cost is expected to be disproportionally higher in the region of
higher concentration of contaminants, due to cumulative effect; as a result, Lopt is shifting to L''opt, where the L''opt <
Lopt as shown in Fig. 1b.
Although this optimization method is conceptually correct, certain difficulties may appear in the implementation to a
real situation, since there are several independent variables/parameters and applicable models that should be consider,
while some of them may change over time.

METHODOLOGY
For overcoming the difficulties mentioned above, we have developed an algorithmic procedure including the
following 26 activity stages and 5 decision nodes (for their interconnection see Error! Reference source not
found.2) [21-26].
1. Description of soil porosity characteristics putting emphasis on evident pore diameter distribution, since smaller
pores contribute to higher residence to water flow, while very small pores may pull water, as a result of capillary
action, even against gravity.
2. Determination of quantity/quality of water released onto the ground surface.
3. Forecasting of weather conditions expected to prevail in the area, after an incidental waste-water release.
4. Estimation of the route, the contaminated water is most likely to follow.
5. Determination of the chemical and physical processes, expected to take place along this route, until approaches
the underground water-table.
6. Segmentation of near surface-waters after adopting a quality Standard for ad hoc categorization of soil
characteristics.
7. Estimation of soil/water contamination corresponding to each segment.
8. Forecasting the soil/water environmental damage.
9. Costing of measures to be taken for combating soil/water pollution.
10. Determination of optional decontamination-restoring effort in both, soil and water table.
11. Localization of the pollutant release area and determination of the respective quality/quantity outflow.
12. Repetition of stages 5, 7 taking into account the forecasted pollutant concentration.
13. Re-estimation of the values initially obtained by executing stages 8-10.
14. Repetition of stages 5, 7-10.
15. Collection of simulation models describing the behavior of soil/water.
16. Multi-criteria ranking of these models in descending order of preference.
17. Scale down of the most promising/ preferred simulation model among the ones not applied so far.
18. Experimental design at laboratory level, under intensified/accelerated testing conditions.
19. Performance of the corresponding measurements and statistical analysis of results.
20. Computational scale-up.
21. Application under simulating reality conditions.
22. Collection of the minimum number of variables /parameters / constants (VPCs) describing satisfactorily the
situation.
23. Synthesis of the most plausible empirical model by means of dimensional analysis.
24. Derivation of alternative regression models.
25. Multi-criteria choice and implementation (to obtain usable results within the framework examining the soil/water
behavior) by means of the preferred/suggested model.
26. Development/operation/updating of an internal Knowledge Base (KB), equipped with an Intelligent Agent (IA)
for searching in external KBs according to stage 5.

130001-4
 START 26 18

1 17 19 Initiation/ Activity Decision Executive Information

Termination stage node line line

2 16 20

3 15 21 F. Is the localization/identification of the pollutant source

feasible?
yes
G. Is remedial action applicable from the economic point of
no yes
4 K I view?
K. Is the new acquired information/knowledge adequate?
no
no
I. Is the application successful?
5 14 O
O. Is the use of pure empirical models (synthesized by means of
Dimensional Analysis - DA) acceptable?
yes
no

6 G 22
yes

7 13 23

8 12 24

9 11 25

yes
no
10 F END

FIGURE 2. The methodological framework, designed-developed under the form of an algorithmic procedure for sedimentation
rate estimation during and after infiltration, simulating environmental deterioration due to subsurface soil/water contamination.

IMPLEMENTATION
By following the meniscus formed between the clarification and the concentration zones of a graduated/volumetric
transparent cylinder by shedding light of proper wavelength and direction on the meniscus, we increase precision,
including repeatability and reproducibility.
The curves in Fig.3a & Fig. 3b are derived by observing the ongoing settlement (height vs. time) of 1L potable
water and 100g clay, vigorous mixed to achieve a total clay suspension in the water and then poured into a 1L glass
cylinder. The experimental values were taken, every 4 minutes and are presented in black rhombi. The cylinder was
used in two ways i.e. packed with glass spheres of diameter d=1,6cm and unpacked. Each way of use of the cylinder
(packed/unpacked) simulates the clay sedimentation during the infiltration phenomenon and the time after reaching
the water table. The clay settlement progress is observed over time and new water level marks give the experimental
points until no significant water level reduction occurs. The inverse sigmoid function (SF model) eq.8, [27-28] and
the 1st order kinetic model [29], (FO model) eq.9b, which are presented in Fig.3a & Fig. 3b respectively, are given
below:

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 40 16

35 14
SEE(SF) = 0.521
30 12
SEE(FO) = 1.513
25 10
H (cm)

H (cm)
20 8

15 6

SEE(SF) = 0.268 SEE(FO) = 0.133

experimental values experimental values
10 4
SF model curve SF model curve
5 2
FO model curve FO model curve

0 0
0 50 100 150 200 250 0 50 100 150 200 250
t (min) t (min)

(a) (b)

FIGURE 3. (a) Fitting of the FO and SF sedimentation kinetic models to experimental measurements, when a packed bed is used
to simulate a situation during infiltration (b) Fitting of the FO and SF sedimentation kinetic models to experimental
measurements, for simulating the situation after reaching the water table.

H∗ H
H H∗ ∗
8
1 m∗e
Where:
m, k constant parameters, (m, k >0),

Considering t→∞ we get H , and theoretically for t →-∞, H →-∞ by which we get H ∗ . Therefore, H ∗ and H ,
determine the zone of the curve to be drawn (upper limit & lower limit zone respectively), however, H ∗ has not a
physical meaning.
In the inverse sigmoid equation, b parameter denotes the quickness of the curve line change in a graph, m is a
curve location change parameter and H denotes the clay suspension column height at a certain time t.
The FO model is presented as the compression type-4 settling formula eq. 9, (Metcalf & Eddy, 1991), assuming
that the process is proportional to H H quantity. Thus:

dH
p∗ H H 9
dt
or
dH
p ∗ dt 9a
H H

And integrating from t → t and H → H we get

∗
H H H H ∗e 9b
Where:
H is the suspension height for a certain time (t)
H is the suspension height for the time (t 0)

130001-6
p is a constant parameter for a given suspension
It is worthwhile to be noted that Metcalf & Eddy’s settling formula is merely a special case of the SF model within
time range, when H ∗ H) is constant, i.e. when the case is not an initial region with negative second derivative which
signifies some kind of inertia of the settling progress.

Derivation of SF model

Assuming that the sedimentation is considered to be proportional to the product of the two distances H ∗ H and
H H , then a differential equation could be formed as follows:
dH
k ∗ H∗ H ∗ H H 10
dt
dH
∗
k ∗ dt 10a
H H ∗ H H
dH
∗
k ∗ dt 10b
H H H ∗ H H∗ ∗ H

by utilizing the identity (11) and integrating from t → t and H → H we obtain the eq. 8.
1 1 2∗a∗H b √b 4∗a∗c
∗ dH ∗ ln 11
a∗H b∗H c √b 4∗a∗c 2∗a∗H b √b 4∗a∗c

All parameter values given on Tables 1a & 1b for the two evaluated models (FO & SF) demonstrate (see Fig.3b) the
superiority SF over FO since SF model have steadily lower values SEE compared with those of FO model. The
superiority is still remaining even if we truncate the 12 initial experimental values so as to fall into the constant
monotonic part of sedimentation kinetic curve. Furthermore, residual plot analyses of Fig. 4a & 4b demonstrate the
closeness of the estimated by the SF & FO model values, to the experimental ones and particularly along with the
sedimentation simulation progress in both during infiltration phenomenon and after the reach to the water table.

TABLE 1. (a) Estimation of the FO and SF model parameter values, when a packed bed is used to simulate a situation during
infiltration. The superiority of the 2nd model over the 1st one is proved by comparing the SEE-values since 0.268<<1.513 (see
also Fig. 3a). (b) Estimation of the FO and SF model parameter values, for simulating the situation after reaching the water table.
The superiority of the 2nd model over the 1st one is proved by comparing the SEE-values since 0.133<<0.521 (see also Fig. 3b).

(a) (b)
FO model/all FO model/12 FO model/all FO model/12
Parameter experimental values initial values Parameter experimental values initial values
included excluded included excluded
H* 30.997 30.997 H* 13.921 13.921
H∞ 15.680 15.680 H∞ 7.649 7.649
k 6.392*10-3 9.550*10-3 k 6.656*10-3 9.786*10-3
to 0.037 49.758 to 0.002 50.515
Ha 34.419 12.480 Ha 14.843 13.417
H∞ 12.480 13.561 H∞ 6.041 6.510
SEE 1.513 0.970 SEE 0.521 0.362
SF model/all SF model/12 SF model/all SF model/12
Parameter experimental values initial values Parameter experimental values initial values
included excluded included excluded
H* 30.997 30.997 H* 13.921 13.921
H∞ 15.680 15.680 H∞ 7.668 7.668
k 2.552*10-2 2.961*10-2 m 20.878 69.740
m 24.587 49.895 k 2.579*10-2 3.316*10-2
Ha 31.501 30.041 Ha 13.730 12.807
H∞ 14.787 15.145 H∞ 7.122 7.357
SEE 0.268 0.361 SEE 0.133 0.123

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 (a) (b)

FIGURE 4. (a) Plot of residual analysis for the FO and SF sedimentation kinetic models, when a packed bed is used to simulate
a situation during infiltration, indicated with triangles and rhombi, respectively. (b) Plot of residual analysis for the FO and SF
sedimentation kinetic models for simulating the situation after reaching the water table, indicated with triangles and rhombi,
respectively

5 2
Y = (Hobs‐ Hest )SF ‐ (Hobs‐ Hest )FO Y = (Hobs‐ Hest )SF ‐ (Hobs‐ Hest )FO
4
(Hobs‐ Hest )SF ‐ (Hobs‐ Hest )FO

1.5
(Hobs‐ Hest )SF ‐ (Hobs‐ Hest )FO

3 Y = ‐3E‐06t3 + 0,0014t2 ‐ 0,1613t + 3,93 Y = ‐1E‐06t3 + 0,0006t2 ‐ 0,0645t + 1,5312

R² = 0,9932 R² = 0,9948
1
2

1 0.5

0
0 50 100 150 200 250 0
‐1 0 50 100 150 200 250

‐0.5
‐2

‐3 ‐1
t (min)
t (min)

(a) (b)

FIGURE 5. (a) Plot of directed difference of residuals, when using the FO and SF sedimentation kinetic models, serving as a
measure of distance between the corresponding points depicted in Fig. 4a. The higher the absolute value of distance the higher
the discrepancy of each obtained result. (b) Plot of directed difference of residuals, when using the FO and SF sedimentation
kinetic models, serving as a measure of distance between the corresponding points depicted in Fig. 4b. The higher the absolute
value of distance the higher the discrepancy of each obtained result.

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 0.2
1

ABS (Hobs‐ Hest )SF ‐ ABS (Hobs‐ Hest )FO

0.5
ABS (Hobs‐ Hest )SF ‐ ABS (Hobs‐ Hest )FO

0
0 0 50 100 150 200 250
0 50 100 150 200 250
‐0.5 ‐0.2
‐1
‐1.5 ‐0.4

‐2
‐0.6
‐2.5
‐3
‐0.8
‐3.5
‐4 ‐1
t (min)
t (min)

(a) (b)

FIGURE 6. (a) Plot of difference of deviations, defines as absolute values of corresponding residuals and used as a measure of
local goodness of fitting or closeness of each estimated value to the respective experimental result. A negative difference
indicates (at least local) superiority of the SF model (infiltration case). (b) Plot of difference of deviations, defines as absolute
values of corresponding residuals and used as a measure of local goodness of fitting or closeness of each estimated value to the
respective experimental result. A negative difference indicates (at least local) superiority of the SF model (water table case).

DISCUSSION
During infiltration, sedimentation takes place at an intermediate stage in very large pores as well as at a final stage,
when the water table is reached. Parameter identification and quantification of the corresponding simulation model is
impossible on an a priori basis, since several partial processes take place simultaneously. Such an example is a
simultaneous occurrence of hydrolysis and oxidation, beginning along cracks and at the crystal surface of soil minerals
to form altered rinds containing the oxidized element, as it is described in the following reaction:

12.4 Mg . Fe II . SiO s 0.8 AlOH aq 25.4 H aq 1.6 H O l O g →

→ Mg . Si . Al . Mg O OH s 4.59 FeO OH s 5.2 Si OH aq 13.5 Mg aq 12

The oxidation of Fe II to Fe III is accompanied by consumption of protons and the production of Mg in the
soil solution.
The experimental system/model at laboratory level, under intensified/accelerated testing conditions, that should
be designed/developed to describe the behavior (with all partial sub-processes which are taking place) and the
infiltration rate of contaminated water in the soil, according to stage 18 of the algorithmic procedure presented in
Methodology, should include standard methods and practices recommended by a widely recognized standardization
organization such as American Society for Testing & Material (ASTM) and scientific published papers. This is
indispensable for obtaining results comparable with the ones obtained in similar experimental models, under similar
conditions, since some of these observations are obtained with more precise measurements that are described through
standardized methods i.e. ASTM standards and scientific published papers.

130001-9
 CONCLUSIONS
The sedimentation rate during and after infiltration can be reliably estimated by applying an inverse sigmoid
function (SF model), which is proved superior to its main rival, the first order (FO) kinetic model that is widely used.
The soil strata and the subsequent water table have been simulated by means of laboratory scale columns for proper
experimentation and the standard error of estimate (SEE) was calculated in each case for comparing the results
obtained through nonlinear regression as summarized in the following Table 2:

TABLE 2. Comparable results between the inverse sigmoid function model and first order kinetic
model for the estimation of sedimentation rate during and after infiltration process.

Number of Model SEE

Simulated Applied Decrease
Experimental
Environment
values SF FO Abs. Rel. (%)
All Infiltration 0.268 1.513 1.245 82.29
All Water table 0.133 0.521 0.388 74.47
-12 Infiltration 0.361 0.970 0.609 62.78
-12 Water table 0.123 0.362 0.239 66.02

It is worthwhile noting that, even when the time series of measurements is truncated/shortened by cutting off the 12
top/initial ones (the respective results presented in the row quoted as “-12” in the first column of the table to
discriminate from the case where ‘all’ experimental measurements are used) to keep only the monotonic/convex part
of sedimentation kinetics, the conclusion of the SF model superiority is still valid. In Fig 4a & 4b plots of residual
analyses are demonstrated and in Fig. 5a – 6b, were depicted the plots of directed difference of residuals & difference
of deviations.
Last, we have indicated that the standardization of techniques/methods relevant to sedimentation during and after
infiltration is inadequate and the corresponding network of standards and recommended practices needs substantial
enrichment.

ACKNOWLEDGEMENT

The publication of this paper has been fully supported and financed by the Enviroplanet Single Member Personal
Company.

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