Water Air Soil Pollut (2024) 235:55
https://doi.org/10.1007/s11270-023-06853-0
Modeling the Transport Behavior of Zinc Oxide
Nanoparticles in Soil Under Various Environmental
Conditions
N. Seetha · Dibyanshu · Trishikhi Raychoudhury
Received: 11 August 2023 / Accepted: 13 December 2023 / Published online: 5 January 2024
© The Author(s), under exclusive licence to Springer Nature Switzerland AG 2024
Abstract Transport behavior of zinc oxide nanopar-
ticles (nZnO) has been investigated widely; however,
not many studies have identified the transport mecha-
nisms through mathematical modeling by simulating
both breakthrough curve (BTC) and retention pro-
file (RP) under varying environmental conditions.
Thus, this study focuses on investigating the trans-
port behavior of nZnO in the subsurface under a wide
range of environmental conditions through math-
ematical modeling. A mathematical model is devel-
oped to simulate nZnO transport in porous media
and the values of the associated parameters are esti-
mated by fitting the model to the experimental data
Supplementary Information The online version
contains supplementary material available at https://​doi.​
org/​10.​1007/​s11270-​023-​06853-0.
N. Seetha (*)
Department of Civil Engineering, Indian Institute
of Technology Hyderabad, Kandi, Sangareddy 502284,
India
e-mail: seetha@ce.iith.ac.in
Dibyanshu
Institute of Geology, Department for Hydrogeology
and Hydrochemistry, Technical University Bergakademie
Freiberg, Gustav‑Zeuner‑ Straße 12, 09599 Freiberg,
Germany
T. Raychoudhury (*)
Department of Civil and Environmental Engineering,
Indian Institute of Technology Jodhpur, Jodhpur 342030,
India
e-mail: trishikhi@iitj.ac.in
under a broad range of physicochemical conditions
reported in the literature. The model performance
is assessed by evaluating its ability to simulate both
the nZnO BTC and RP, and it demonstrates promis-
ing performance. It is found that nZnO retention in
the soil is mainly governed by reversible deposition
on grain surfaces and straining. Moreover, nZnO
transport through coarse-grained soil at high velocity
and low ionic strength (IS) in the presence of a dis-
solved form of natural organic matter (NOM) may
lead to an increased risk of groundwater contamina-
tion. The nZnO transport behavior can be simulated
better by incorporating size-dependent dispersivity in
the developed model.
Keywords Emerging contaminants · Groundwater ·
Modeling · Transport mechanism · Nanoparticle ·
Risk assessment
1 Introduction
Zinc oxide nanoparticles (nZnO) have a wide range
of applications in various sectors, which eventually
results in their extensive production in the market.
The health and ecological concerns related to their
release into the environment have gained attention
in the recent past (Dibyanshu et al., 2022; Du et al.,
2020; Wu et al., 2019). Numerous studies investigated
the transport behavior of nZnO through porous media
under various environmental conditions. For example,
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the effect of various physicochemical factors such as
pH, ionic strength (IS), flow velocity, soil type, pres-
ence of natural organic matter (NOM), nZnO concen-
tration, and presence of soil biofilm on the transport
behavior of nZnO through the soil was systemati-
cally assessed by many researchers through column
experiments (Dibyanshu & Raychoudhury, 2019,
2020; Jiang et al., 2012a, 2012b; Kanel & Al-Abed,
2011; Sun et al., 2015). The retention mechanisms
are in turn inferred from the observed breakthrough
curves (BTC) and retention profiles (RP). Aggrega-
tion of particles and deposition on grain surfaces play
crucial roles in the transport of nanoparticles through
porous media. While aggregation can influence the
effective size and shape of particles, thereby affecting
their ability to navigate through the porous network,
deposition can lead to particle retention within the
media, thereby reducing their mobility (Babakhani,
2019; Hul et al., 2021). Few studies observed that
in addition to deposition on grain surfaces, straining
and/or wedging also plays an important role in nZnO
retention (Dibyanshu & Raychoudhury, 2019; Jiang
et al., 2012a, 2012b). Also, some studies observed a
blocking mechanism with an increase in nZnO influ-
ent concentration (Sun et al., 2015). Furthermore, the
ripening of nZnO particles is found to occur at high
IS (Braun et al., 2015; Chen et al., 2011; Jiang et al.,
2012a; Liang et al., 2013; Lu et al., 2021; Tosco &
Sethi, 2010). Limited studies reported on the co-
transport of nZnO with other nanoparticles. One of
the studies showed a negligible effect of titanium
dioxide ­(nTiO2) on the transport behavior of nZnO at
pH of 5 and 7 (Kumari et al., 2015). However, a slight
increase in the transport of nZnO was observed in the
presence of ­nTiO2 particles at pH 9.
Few studies applied machine learning-based mod-
els for predicting the retention of a wide range of
nanoparticles (Banerjee et al., 2023; Goldberg et al.,
2015; Zhou et al., 2021). In one of the recent studies,
Banerjee et al. (2023) showed that CatBoost based
machine learning model can predict the transport effi-
ciencies of a wide range of NPs efficiently, and the
physicochemical parameters such as surface charge,
pH, IS, and particle size are identified as the most
important factors governing their transport. However,
the main limitation of such models is their inability
to capture the underlying physical mechanisms. On
the other hand, physics-based mathematical mod-
eling helps not only unravel the mechanisms behind
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Water Air Soil Pollut (2024) 235:55
the observed nZnO transport behavior, but also could
estimate the values of transport and retention param-
eters, which are essential to predict the travel distance
in the field. However, only a few numbers of stud-
ies investigated the transport behavior of nZnO by
developing mathematical models (Jiang et al., 2012a,
2012b; Sun et al., 2015). Jiang et al. (2012b) used a
two-site kinetic model with reversible and irrevers-
ible sites to simulate nZnO transport in the absence
and presence of NOM through sand. However, the
model seems to be restricted as it did not account for
several experimentally observed mechanisms such as
nZnO straining at narrow pores, blocking, and ripen-
ing. Sun et al. (2015) modeled the transport of nZnO
through silica sand and soil using an advection–dis-
persion equation modified to account for reversible
deposition on grain surfaces with blocking and strain-
ing. The simulated data matched the experimentally
observed BTC. However, the performance of the
model in simulating the experimental RP was not
assessed (Sun et al., 2015) which is essential in con-
firming the nZnO retention mechanisms. Few stud-
ies have developed mathematical models coupling
aggregation kinetics with colloid transport process
(Katzourakis & Chrysikopoulos, 2021, 2023; Ray-
choudhury et al., 2012). For example, Raychoudhury
et al. (2012) showed that change in particle size with
time due to aggregation process caused a change in
size-dependent single collector contact efficiency,
which eventually resulted in an increasing or decreas-
ing trend in BTCs with time. Recently, Katzourakis
and Chrysikopoulos (2021, 2023) developed a math-
ematical model to simulate the transport of aggregat-
ing nanoparticles by accounting for size-dependent
dispersivity and attachment. The study suggests that
aggregation can cause early or late breakthrough of
particles depending on their size distribution (Kat-
zourakis & Chrysikopoulos, 2021). Though coupled
models can predict the transport of NPs more effi-
ciently, however, availability of aggregation kinetics
data and fitting the size-dependent dispersivity could
be major challenges. It is known that most often mul-
tiple mechanisms can give the same fitting of the
observed BTC (Johnson et al., 2010); however, the
colloid RP along the length of the porous media pro-
vides better insight into the governing mechanisms
(Tufenkji et al., 2003). Hence, it is essential to iden-
tify the model which fits the observed BTC and RP
well to elucidate the nZnO retention mechanisms.
Water Air Soil Pollut (2024) 235:55
To the best of the authors’ knowledge, not many
studies investigated the transport behavior of nZnO
in soil under a wide range of experimental condi-
tions through mathematical modeling by incorporat-
ing the relevant mechanisms. Also, it is extremely
important to simulate both BTC and RP to identify
the governing retention mechanisms. Furthermore,
verification of the model and estimation of parametric
values also depend on the size of the data set and the
range of physicochemical conditions. The objective
of this study is to assess the retention mechanisms
and to estimate the associated transport parameters
of nZnO under a wide range of experimental condi-
tions through mathematical modeling. A mathemati-
cal model is developed to simulate nZnO transport in
porous media and is verified by fitting the experimen-
tal data of nZnO from literature from multiple sources
under a broad range of physicochemical conditions to
estimate the values of retention parameters.
2 Methodology
2.1 Mathematical Model
Transport of nZnO particles through porous media is
described using one-dimensional advection–disper-
sion-deposition equation as follows:
𝜕c 𝜕s 𝜕2 c 𝜕c
𝜃 + 𝜌b = 𝜃DL 2 − v𝜃 (1)
𝜕t 𝜕t 𝜕z 𝜕z
where, c ­[ML−3] is the aqueous phase concentration
of nZnO particles, s ­[MM−1] is the mass of nZnO
particles retained in porous medium (mass of nano-
particles retained per mass of porous medium), DL
­[L2T−1] is the dispersion coefficient of nZnO parti-
cles, v ­[LT−1] is the average pore-water velocity, t [T]
is the time, z [L] is the distance, 𝜃 [-] is the porosity
of the porous medium, and 𝜌b ­[ML−3] is the bulk den-
sity of the porous medium. It is important to note that
nanoparticles tend to aggregate which leads to tempo-
ral variations in particle-size distribution (Babakhani,
2019; Bouchard et al., 2012) and dispersion coef-
ficient which is size-dependent (Chrysikopoulos &
Katzourakis, 2015; Jia et al., 2023; Katzourakis &
Chrysikopoulos, 2021). However, aggregation kinet-
ics was not incorporated in the transport model in
this study as aggregation is a reasonably fast process
Page 3 of 22 55
(Raychoudhury et al., 2012), and we assumed nZnO
suspension to be stable during the transport (Dibyan-
shu & Raychoudhury, 2020; Sun et al., 2015). Moreo-
ver, a constant dispersivity of nZnO under the specific
environmental conditions was assumed in this study.
Depending on the physicochemical conditions,
nZnO particle retention in porous medium involves
the following mechanisms: reversible kinetic depo-
sition to grain surfaces (a) without blocking and
without ripening, (b) with blocking, or (c) with rip-
ening, and straining. The mass of nZnO particles
retained in a porous medium is given as
𝜕s 𝜕s 𝜕s
𝜌b = 𝜌b 1 + 𝜌b 2 (2)
𝜕t 𝜕t 𝜕t
where, s1 ­[MM−1] is the deposited mass on grain
surfaces retained through reversible deposition, s2
­[MM−1] is the retained mass of strained colloids. The
deposited mass of nZnO particles retained reversibly
on grain surfaces is described as
𝜕s1
= ka 𝜃 1 + As1 𝛾 c − kd 𝜌b s1 (3)
( )
𝜌b
𝜕t
Here, ka ­[T−1] and kd ­[T−1] are the rate coeffi-
cients for particle attachment to and detachment
from grain surfaces, and A and 𝛾 [-] are multiplier
and exponential coefficients defining the interaction
dynamics, respectively (Hosseini & Tosco, 2013;
Tosco and Sethi, 2010). The first term on the right-
hand side of Eq. (3) represents (a) first-order attach-
ment to grain surfaces /for A = 0 , (b) site-blocking
mechanism for A = −1 smax and 𝛾 = 1 where, smax
­[MM−1] is the maximum adsorbed concentration of
particles at the grain surface, and (c) ripening for
A > 0 and 𝛾 ≥ 0 . In this paper, 𝛾 is assumed to be
having a value equal to one for ripening. The mass
balance equation for strained colloids is given as
𝜕s2
𝜌b = kstr 𝜓𝜃c (4)
𝜕t
Here, kstr (­[T−1] )is the rate coefficient for strain-
−𝛽
ing, 𝜓[−] = is the dimensionless colloid
z+d50
z
straining function, d50 [L] is the median grain diam-
eter, and 𝛽 [-] is a parameter that controls the shape
of the colloid spatial distribution and is assumed to
be equal to 0.43 (Bradford et al., 2003).
Equation (1) along with the appropriate mecha-
nisms representing nZnO retention in soil as given by
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Eqs. (2)–(4) are solved by imposing the following ini-
tial and boundary conditions.
c(z, 0) = s1 (z, 0) = s2 (z, 0) = 0 (5)
{
c0 ; t ≤ t0
c(0, t) = (6)
0; t > t0
𝜕c ||
𝜕z ||(L,t)
=0 (7)
Here, c0 ­[ML−3] is the input concentration of nZnO
suspension at the inlet, t0 [T] is the duration for which
nZnO suspension is applied at the inlet, and L [L] is
the length of the porous medium domain. Equation (5)
indicates that there are no nZnO particles present
inside the porous medium initially. The set of govern-
ing equations, Eq. (1) with an appropriate model for
nZnO retention (Eqs. (2)–(4)), along with the initial
and boundary conditions (Eqs. (5)–(7)) were solved
numerically using an operator splitting approach, in
which advection, dispersion, and reaction terms were
solved using explicit finite volume, implicit finite dif-
ference, and fourth-order Runge–Kutta methods,
respectively. More details about this numerical scheme
can be found in Seetha et al. (2015).
2.2 Experimental Overview
­CaCl2) cations on the transport and deposition
The developed model was fitted to the published
experimental BTC and RP data generated from col-
umn experiments, where the nZnO was transported
through the soil under various physicochemical con-
ditions. The criteria for choosing the experimental
papers for modeling were the availability of (a) all
the physicochemical conditions of experiments such
as soil type and soil properties including porosity
and bulk density, flow velocity, pH, IS, NOM con-
centration, and nZnO input concentration, (b) nZnO
BTC at the column outlet, and (c) nZnO retained
mass along the length of the column at the end of the
experiment. This resulted in choosing the following
four papers from the literature: Jiang et al. (2012b);
Sun et al. (2015); and Dibyanshu and Raychoudhury
(2019, 2020). Figure 1 shows the schematic of the
experimental set-up in the above four papers, and the
corresponding experimental conditions. A brief over-
view of the experiments reported in each of the above
papers is given below. Detailed information about the
physicochemical conditions adopted in Jiang et al.
(2012b), Sun et al. (2015), and Dibyanshu & Ray-
choudhury (2019) is summarized in Table 1, whereas
the physicochemical conditions adopted in Dibyanshu
& Raychoudhury (2020) are given in Table S2.
Jiang et al. (2012b) studied the transport behavior
of nZnO through irregular quartz sand-packed
cylindrical plexiglass column having an internal
diameter of 4 cm and a length of 20 cm in the
up-flow mode at a pore-water velocity of 0.56 cm/
min and pH of 8. They investigated the effect
of solution IS due to monovalent (1, 5, 10, and
20 mM NaCl) and divalent (0.1, 0.3, 0.5, and 1 mM
behavior of nZnO in the absence and presence of
two different types of NOM (humic acid [HA] and
alginate) as summarized in Table 2 and Fig. 1. This
paper contained a total of 24 column experiments,
which were conducted at eight different IS (i.e.,

Fig. 1  Schematic repre-

sentation of experimental
conditions adopted in (1)
Jiang et al., (2012b); (2)
Sun et al. (2015); and (3)
Dibyanshu & Raychoud-
hury (2019)

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 Table 1  Summarizing the experimental conditions adopted in the literature and summary of the outcome
Sr. No Solution conditions Particle characteristics Porous media characteristics Flow conditions Reported outcome: mechanism References

1 Ionic strength: Average particles size: Type of porous media: silica sand 0.489 m/hr (silica sand), 0.154 -Straining at high ionic Sun et al., 2015
1, 10 and 50 mM 427 nm – 1213 nm and soil – 0.193 m/hr (soil) strengths (silica sand)
pH: 8.5 Concentration: Porosity: Direction of flow: -Straining and blocking at all
34 – 450 mg/l 0.57 (silica sand), downward flow ionic strengths (soil)
Zeta potential: 0.54 (soil)
-27 mV to -29 mV pH:
7 (silica sand), 4.88 (soil)
Average size of sand granule:
Water Air Soil Pollut (2024) 235:55

325 μm (silica sand),

135 μm (soil)
Zeta potential:
Silica sand:
-33.3 (1 mM),
-31 mV (10 mM),
-20 mV (50 mM)
Soil:
-12.4 mV (1 mM),
-7.8 mV (10 mM),
-4.1 mV (50 mM)
2 Ionic strength: Average particles size: Type of porous media: Quartz sand 0.33 m/hr (2.93 ml/min) -Ripening at high ionic Jiang et al., 2012b
1 – 20 mM (NaCl), 300 nm – 600 nm (NaCl Porosity: 0.42 Direction of flow: upward strengths and absence of
0.1–1 mM ­(CaCl2) background); Average size of sand granule: direction organic matter
pH: 8 300 nm – 500 nm ­(CaCl2 510 μm -Straining in the absence of
Organic matter: HA background) organic matter
and Alginate (1 mg/l) Concentration:
5 mg/l
Zeta potential:
-50 to—20 mV (NaCl background),
-30 to -10 mV (­ CaCl2 background)
3 Ionic strength: Average particles size: Type of porous media: Natural 0.1944 m/hr (0.258 ml/min) Hetero-deposition at all condi- Dibyanshu & Ray-
1 mM (NaCl) 131 nm (nZnO), 179 nm (nZnO- sediment Direction of flow: tions choudhury, 2019
pH: 8 nTiO2), Porosity: 0.42 horizontal direction
Organic matter: HA 123 nm (nZnO-nAg), Average size of sand granule:
(10 mg/l) 188 nm (nZnO-nFexOy) 360 μm
Concentration: 50 mg/l
Zeta potential:
-43 mV (nZnO),
-39 mV (nZnO-nTiO2),
-40 mV (nZnO-nAg),
-38 mV (nZnO-nFexOy)

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 55 Page 6 of 22
1, 5, 10, and 20 mM NaCl, and 0.1, 0.3, 0.5, and
1 mM ­CaCl2), each in the absence and presence
of NOM (i.e., HA and Alginate). Each experiment
involved passing three pore volumes (PVs) of
nZnO suspension, followed by passing five PVs
of particle-free background electrolyte at the same
pH and IS. The effluent samples from the outlet
of the column were collected at regular intervals
and analyzed for nZnO concentration. A plot of
nZnO concentration in effluent versus time resulted
in the BTC of nZnO particles. At the end of each
experiment, the sand in the column was dissected
into several segments, and the attached particles on
the sand surface were released by adding deionized
water, and the supernatant was then analyzed for
nZnO concentration. A plot of the mass of released
nZnO particles per unit mass of sand versus distance
along the column results in nZnO RP.
Sun et al. (2015) compared the transport behav-
ior of nZnO particles through silica sand and soil at
a pH 8.5 by performing column experiments for a
wide range of IS (1 mM to 50 mM), and nZnO injec-
tion concentration (34 to 450 mg/L). Column experi-
ments were performed in a vertical glass column of
2.5 cm inner diameter and 10 cm length in the down-
flow direction. N­ aNO3 was used as the background
electrolyte to obtain the desired IS. The pore-water
velocity through silica sand and soil was maintained
at 1.43 cm/min, and 0.44–0.596 cm/min, respectively.
Column experiments consisted of passing nZnO sus-
pension for several PVs and then measuring the nZnO
concentration in the effluent at regular time intervals.
The various physicochemical conditions involved in
the experiments reported in this paper are given in
Table 1.
Dibyanshu & Raychoudhury (2019) studied the
co-transport of nZnO with other metal nanoparticles
such as n­ TiO2, silver (nAg), and iron oxide ­(nFexOy)
nanoparticles in natural river sand under saturated
conditions by performing 1D column experiments.
Experiments were performed in horizontal columns
having an internal diameter of 1 cm and a length
of 15 cm at a flow rate of 0.324 cm/min. They per-
formed experiments in the presence and absence of
HA to understand its effect on nZnO transport. The
HA concentration chosen was 10 mg/L. 1 mM NaCl
solution at a pH of 8, 6.5, or 5 with or without HA
was used as the background electrolyte. The inlet
concentration of nZnO and other metal nanoparticles
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(for co-transport experiments) was kept at 50 mg/L.
A total of 16 experiments were performed in this
study for nZnO transport in the presence and absence
of ­nTiO2, nAg, and ­nFexOy with/without HA. Each
experiment involved passing two PVs of nZnO with/
without other metal nanoparticles, followed by flush-
ing the column with particle-free background elec-
trolyte for another two PVs. A detailed description of
the experimental conditions involved in this study is
given in Table 1.
Dibyanshu & Raychoudhury (2020) investigated
the individual transport behavior of nAg, n­FexOy,
­nTiO2, and nZnO suspended in deionized water/ nat-
ural groundwater in the absence or presence of HA
through quartz sand at a Darcy velocity of 0.324 cm/
min by performing column experiments. Glass col-
umns of 1 cm inner diameter and 15 cm length were
used. Each experiment involved passing two PVs of
nanoparticle suspension into the column, followed by
flushing of two PVs background electrolyte solution
by maintaining the same velocity. More details about
the physicochemical conditions of the experiments in
this study are given in Table S2.
2.3 Parameter Estimation
The performance of the developed model for nZnO
transport in soil was evaluated by simulating the
experimental results reported by Jiang et al. (2012b),
Sun et al. (2015), and Dibyanshu and Raychoudhury
(2019, 2020). It is important to note that the column
experiments in Dibyanshu & Raychoudhury (2019)
were conducted a few hours after preparing the nZnO
suspension so as to make sure that the aggregation
process gets completed and the suspension becomes
stable. Sun et al. (2015) have mixed the nZnO
suspension using a magnetic stirrer throughout
the transport experiment to limit the aggregation
process and make the colloidal suspension stable.
Thus, the possible influence of aggregation
kinetics on nZnO transport phenomenon was not
considered in the proposed mathematical model in
this study. Hence, the nZnO dispersion coefficient
and deposition rate coefficients were assumed to be
constants under a given physicochemical condition.
For the physicochemical conditions investigated in
this study, nZnO retention in the soil is described
using one of the following models: reversible kinetic
deposition on grain surfaces and straining, reversible
Water Air Soil Pollut (2024) 235:55
Table 2  Parameters Model no Retention mechanism
involved in the developed
models 1 Reversible kinetic deposition and straining DL , ka, kd,kstr
2 Reversible kinetic deposition with blocking DL , ka, kd,smax,kstr
on grain surfaces and straining
3 Reversible kinetic deposition with ripening DL , ka, kd , A, kstr
on grain surfaces and straining
kinetic deposition with blocking on grain surfaces
and straining, or reversible kinetic deposition with
ripening on grain surfaces and straining. Table 2
lists the parameters involved in each of the above
models. The values of the unknown parameters
were estimated by fitting the experimental BTC ( c c0
/
versus t ) for nZnO reported in the above papers with
the appropriate mathematical model. The estimated
parameter values were then used to simulate the
nZnO RP ( s versus z ), and were then compared with
the RP obtained from experiments.
3 Results and Discussion
The effect of physicochemical conditions on nZnO
retention mechanisms was investigated by compar-
ing the model simulated data with the experimen-
tal observations of Jiang et al., (2012b), Sun et al.
(2015), and Dibyanshu & Raychoudhury (2019). The
predominant retention mechanisms of nZnO were
then identified from the model simulations. Table 3
shows the retention mechanisms and the estimated
values of model parameters of nZnO under various
physicochemical conditions which were obtained
by fitting the experimental data with the developed
model. The papers with nZnO column experimen-
tal data chosen in this study for modeling conducted
experiments under a wide range of physicochemical
conditions involving different IS, nZnO inlet concen-
trations, organic matter type and concentrations, soil
type, the valence of ions in the electrolyte, and co-
existence of other types of nanoparticles (Jiang et al.,
2012b; Sun et al., 2015; Dibyanshu & Raychoudhury,
2019, 2020). Below, we discuss in detail the effect
of each of the above factors such as solution IS, the
valence of ions in the electrolyte, types of NOM,
soil type, and the presence of other nanoparticles on
nZnO transport and retention mechanisms.
Page 7 of 22 55
Parameters Dataset in Table 3
5–11, 15–36
1–2, 12–13, 37–40
3–4, 14
3.1 Transport Mechanisms of nZnO with Varying
Ionic Strength and Valence of Ions in Solution
Jiang et al. (2012b) and Sun et al. (2015) studied
the transport behavior of nZnO under a broad range
of IS in the absence of NOM. Figure 2a and b com-
pare the observed and fitted BTC curves and RP of
nZnO at various IS in NaCl solution for the experi-
ments of Jiang et al., (2012b). nZnO retention in the
sand at low IS of 1 and 5 mM NaCl (datasets 1–2,
Table 3) is described using a model involving the
following mechanisms: reversible kinetic deposi-
tion with blocking on grain surfaces and straining.
The blocking phenomenon occurring at low IS of 1
and 5 mM NaCl might be due to unfavorable condi-
tions on grain surfaces resulting in limited available
sites for deposition. However, at IS of 10 and 20 mM
NaCl, the retention can be described using a model
involving reversible kinetic deposition with ripen-
ing on grain surfaces and straining (datasets 3–4,
Table 3). Ripening observed at high IS might be due
to the less negative surface charge of nZnO particles,
which favored interactions between particles in liq-
uid phase and those attached to the sand surface. The
model fit shows a good match with the experimental
data for datasets 1–4 in Table 3 (Fig. 2a and b). The
corresponding values of estimated parameters are
given in Table 3 (datasets 1–4). Figure 2a and b indi-
cate that nZnO retention in sand increases when IS
increases from 1 to 20 mM NaCl (Jiang et al., 2012a,
2012b). This is attributed to favorable particle-grain
and particle–particle interactions with increasing IS
which led to increased deposition to sand surfaces,
increased nZnO aggregation and resultant straining of
aggregates in narrow pores, respectively. This is sup-
ported by the values of fitted parameters in Table 3
which shows that the detachment rate coefficient, kd ,
decreases (range: 0.128–0.008/min) and the straining
rate coefficient, kstr , increases (range: 0.086–0.383/
min) with increasing IS. The above results indicate a
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Table 3  Experimental conditions and model-estimated parameter values for the experiments of Jiang et al. (2012b), Sun et al. (2015), and Dibyanshu & Raychoudhury (2019)
Reference Porous nZnO Co-presence Electrolyte Ionic Type of NOM Retention ka ­(min−1) smax (mg/mg) A (mg/mg) kd ­(min−1) kstr DL ­(cm2/ R Dataset
media concen- of other NP strength NOM concen- mechanism ­(min−1) min) no
tration (mM) tration

13
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(mg/L) (mg/L)
Page 8 of 22

Jiang et al., Quartz 5 - NaCl 1 - - Reversible 0.073 (0.013) 1.082 × ­10–6 - 0.128 0.086 0.024 0.99 1
2012b sand kinetic (3.06 × ­10–7) (0.027) (0.004) (0.025)
deposition
with blocking,
and straining
5 - NaCl 5 - - Reversible 0.072 (0.021) 8.66 × ­10–7 - 0.102 0.171 0.106 0.98 2
kinetic (2.08 × ­10–7) (0.032) (0.007) (0.076)
deposition
with blocking,
and straining
5 - NaCl 10 - - Reversible 2.65 × ­10–4 - 3.26 × ­108 0.024 0.306 0.147 0.95 3
kinetic (1.85 × ­10–5) (0.000) (0.006) (0.010) (0.050)
deposition
with ripening,
and straining
5 - NaCl 20 - - Reversible 0.007 (0.013) - 6.03 × ­106 0.008 0.383 0.020 0.84 4
kinetic (1.57 × ­107) (0.012) (0.111) (0.059)
deposition
with ripening,
and straining

5 - NaCl 5 HA 1 Reversible 0.081 (0.024) - - 0.268 0.049 0.031 0.99 5

kinetic (0.086) (0.004) (0.043)
deposition,
and straining
5 - NaCl 10 HA 1 Reversible 0.097 (0.033) - - 0.291 0.049 0.009 0.97 6
kinetic (0.106) (0.006) (0.044)
deposition,
and straining
5 - NaCl 20 HA 1 Reversible 0.054 (0.020) - - 0.338 0.070 0.016 0.98 7
kinetic (0.140) (0.005) (0.026)
deposition,
and straining
5 - NaCl 1 Algi- 1 Reversible 0.328 (9.979) - - 0.902 0.056 0.183 0.98 8
nate kinetic (26.585) (0.034) (2.085)
deposition,
and straining
5 - NaCl 5 Algi- 1 Reversible 0.085 (0.034) - - 0.294 0.063 0.031* 0.95 9
nate kinetic (0.131) (0.008)
deposition,
and straining

5 - NaCl 10 Algi- 1 Reversible 0.063 (0.018) - - 0.213 0.071 0.010* 0.95 10

nate kinetic (0.071) (0.007)
deposition,
and straining
Water Air Soil Pollut (2024) 235:55
 Table 3  (continued)
Reference Porous nZnO Co-presence Electrolyte Ionic Type of NOM Retention ka ­(min−1) smax (mg/mg) A (mg/mg) kd ­(min−1) kstr DL ­(cm2/ R Dataset
media concen- of other NP strength NOM concen- mechanism ­(min−1) min) no
tration (mM) tration
(mg/L) (mg/L)
5 - NaCl 20 Algi- 1 Reversible 0.040 (0.012) - - 0.262 0.081 0.010* 0.97 11
nate kinetic (0.095) (0.006)
deposition,
and straining
5 - CaCl2 0.1 - - Reversible 0.070 (0.014) 5.44 × ­10–7 - 0.064 0.113 0.086 0.99 12
kinetic (5.28 × ­10–8) (0.014) (0.005) (0.041)
deposition
with blocking,
Water Air Soil Pollut (2024) 235:55

and straining
5 - CaCl2 0.5 - - Reversible 0.055 (0.032) 3.13 × ­10–7 - 0.063 0.261 0.272 0.96 13
kinetic (7.01 × ­10–8) (0.035) (0.015) (0.152)
deposition
with blocking,
and straining

5 - CaCl2 1 - - Reversible 0.002 (0.003) - 2.61 × ­107 0.017 0.350 0.035 0.92 14
kinetic (4.38 × ­107) (0.013) (0.027) (0.080)
deposition
with ripening,
and straining
5 - CaCl2 0.1 HA 1 Reversible 0.079 (0.019) - - 0.265 0.043 0.006 0.98 15
kinetic (0.072) (0.005) (0.032)
deposition,
and straining
5 - CaCl2 0.5 HA 1 Reversible 0.215 (0.413) - - 1.155 0.057 0.025 0.99 16
kinetic (2.213) (0.004) (0.060)
deposition,
and straining
5 - CaCl2 1 HA 1 Reversible 0.138 (0.038) - - 0.680 0.059 0.006* 0.98 17
kinetic (0.197) (0.005)
deposition,
and straining
5 - CaCl2 0.1 Algi- 1 Reversible 0.055 (0.033) - - 0.288 0.053 0.070 0.98 18
nate kinetic (0.184) (0.006) (0.060)
deposition,
and straining

5 - CaCl2 0.3 Algi- 1 Reversible 0.043 (0.017) - - 0.317 0.062 0.046 0.99 19
nate kinetic (0.144) (0.004) (0.030)
deposition,
and straining
5 - CaCl2 0.5 Algi- 1 Reversible 0.075 (0.025) - - 0.250 0.059 0.036 0.98 20
nate kinetic (0.091) (0.005) (0.049)
deposition,
and straining

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Page 9 of 22 55
 55
Table 3  (continued)
Reference Porous nZnO Co-presence Electrolyte Ionic Type of NOM Retention ka ­(min−1) smax (mg/mg) A (mg/mg) kd ­(min−1) kstr DL ­(cm2/ R Dataset
media concen- of other NP strength NOM concen- mechanism ­(min−1) min) no
tration (mM) tration

13
Vol:. (1234567890)
(mg/L) (mg/L)
5 - CaCl2 1 Algi- 1 Reversible 0.094 (0.041) - - 0.299 0.061 0.055 0.98 21
Page 10 of 22

nate kinetic (0.133) (0.004) (0.062)

deposition,
and straining
Sun et al., Sand 34 - NaNO3 1 - - Reversible 0.611 (0.200) - - 1.438 0.085 0.083 0.99 22
2015 kinetic (0.480) (0.008) (0.080)
deposition,
and straining
290 - NaNO3 - - Reversible 0.318 (0.113) - - 0.683 0.139 0.006 0.99 23
kinetic (0.272) (0.030) (0.491)
deposition,
and straining

366 - NaNO3 - - Reversible 0.345 (0.031) - - 0.920 0.109 0.020* 0.99 24

kinetic (0.091) (0.007)
deposition,
and straining
430 - NaNO3 - - Reversible 0.514 (0.046) - - 1.113 0.106 0.020* 0.99 25
kinetic (0.11) (0.007)
deposition,
and straining
82 - NaNO3 10 - - Reversible 0.221 (0.050) - - 0.440 0.094 0.033 0.97 26
kinetic (0.135) (0.037) (0.278)
deposition,
and straining
290 - NaNO3 - - Reversible 0.285 (0.026) - - 0.354 0.144 0.042 0.99 27
kinetic (0.061) (0.045) (0.069)
deposition,
and straining
430 - NaNO3 - - Reversible 0.308 (0.038) - - 0.495 0.200 0.014 0.99 28
kinetic (0.077) (0.023) (0.114)
deposition,
and straining

82 - NaNO3 50 - - Reversible 1.895 (29.964) - - 3.787 0.238 0.366 0.99 29

kinetic (57.392) (0.082) (2.061)
deposition,
and straining
290 - NaNO3 - - Reversible 2.596 (48.642) - - 4.149 0.511 0.321 0.97 30
kinetic (74.135) (0.247) (2.398)
deposition,
and straining
430 - NaNO3 - - Reversible 2.932 - - 5.944 0.542 0.216 0.97 31
kinetic (109.040) (213.555) (0.379) (2.985)
deposition,
and straining
Water Air Soil Pollut (2024) 235:55
 Table 3  (continued)
Reference Porous nZnO Co-presence Electrolyte Ionic Type of NOM Retention ka ­(min−1) smax (mg/mg) A (mg/mg) kd ­(min−1) kstr DL ­(cm2/ R Dataset
media concen- of other NP strength NOM concen- mechanism ­(min−1) min) no
tration (mM) tration
(mg/L) (mg/L)
Soil 290 - NaNO3 1 - - Reversible 0.147 (0.009) - - 0.016 0.541 0.020* 0.99 32
kinetic (0.002) (0.035)
deposition,
and straining
366 - NaNO3 - - Reversible 0.142 (0.005) - - 0.021 0.453 0.020* 0.99 33
kinetic (0.001) (0.011)
deposition,
and straining
Water Air Soil Pollut (2024) 235:55

430 - NaNO3 - - Reversible 0.219 (0.027) - - 0.027 0.425 0.020* 0.99 34

kinetic (0.005) (0.033)
deposition,
and straining
430 - NaNO3 10 - - Reversible 0.244 (0.025) - - 0.040 0.464 0.020* 0.99 35
kinetic (0.005) (0.013)
deposition,
and straining
430 - NaNO3 50 - - Reversible 0.746 (0.134) - - 0.148 1.522 0.020* 0.99 36
kinetic (0.027) (0.010)
deposition,
and straining
Dibyanshu Sand 50 - NaCl 1 HA 10 Reversible 0.135 (0.021) 5.27 × ­10–6 - 0.007 0.017 0.082 0.98 37
& Ray- kinetic (6.22 × ­10–7) (0.004) (0.003) (0.036)
choud- deposition
hury, with blocking,
2019 and straining

50 nTiO2 NaCl 1 HA 10 Reversible 0.156 (0.030) 4.42 × ­10–6 - 0.018 0.161 0.055 0.98 38
kinetic (4.69 × ­10–7) (0.007) (0.020) (0.030)
deposition
with blocking,
and straining
50 nAg NaCl 1 HA 10 Reversible 0.214 (0.051) 4.48 × ­10–6 - 0.038 0.174 0.041 0.97 39
kinetic depo- (4.16 × ­10–7) (0.014) (0.019) (0.033)
sition with
blocking, and
straining
50 nFexOy NaCl 1 HA 10 Reversible 0.304 (0.055) 5.91 × ­10–6 - 0.006 0.210 0.084 0.98 40
kinetic depo- (4.03 × ­10–7) (0.003) (0.020) (0.034)
sition with
blocking, and
straining

*assumed value (not fitted)

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Page 11 of 22 55
 55 Page 12 of 22
higher rate of irreversible deposition and IS-induced
aggregation and are in accordance with reported stud-
ies explored for different nanoparticles (Chowdhury
et al., 2010; Raychoudhury et al., 2012).
The observed and the model-fitted BTCs of nZnO
in 0.1–1 mM ­CaCl2 for the experiments of Jiang
et al. (2012b) are shown in Fig. 3a and b. The cor-
responding retention mechanisms and model-fitted
parameters are given in Table 3. The result indi-
cates that nZnO retention in 0.1–0.5 mM C ­ aCl2 is
described using a model involving reversible kinetic
deposition with blocking on grain surfaces and
straining, whereas its retention at 1 mM ­CaCl2 is
described using a model involving reversible kinetic
deposition with ripening on grain surfaces and
straining (Table 3). Figure 3a and b show that the
developed model fitted the experimental BTCs and
simulated the RPs reasonably well. The detachment
rate coefficient, kd , decreases and the straining rate
coefficient, kstr , increases for nZnO with increasing
IS due to the presence of C ­ aCl2 (datasets 12–14,
Table 3). It can be seen from Fig. 2a-b and 3a-b that
nZnO retention is more in 1 mM ­CaCl2 solution than
in 1 mM NaCl solution. This is because of the lesser
negative surface charge of nZnO particles and grain
surfaces in ­CaCl2 than in NaCl which favored par-
ticle–particle interactions resulting in more strain-
ing and particle-grain interactions which resulted
in more deposition onto grain surfaces (Jiang et al.,
2012a, 2012b). This in turn is corroborated by the
estimated values of parameters in Table 3 (datasets 1
and 14, Table 3) which shows that the value of kstr is
greater and the value of kd is smaller in 1 mM C ­ aCl2
than in 1 mM NaCl. Increasing retention of nZnO
in ­CaCl2 solution is also reported in other studies
(Jiang et al., 2013; Kumari et al., 2015) as summa-
rized in Table S1.
Sun et al. (2015) studied the transport of nZnO
through sand and soil for IS in the range of 1–50 mM
­NaNO3. Table 3 (datasets 22–36) shows that the
retention of nZnO in sand and soil for the experiments
of Sun et al. (2015) is mainly governed by reversible
deposition on grain surfaces and straining. Figures 4
and 5 compare the model-fitted and experimental
BTCs, and model-simulated and experimental RPs
of nZnO at various IS and nZnO inlet concentrations.
There is a good agreement between the model fittings
and the experimental data (Fig. 4 and 5). Further, for
a given nZnO injection concentration, the value of the
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straining rate coefficient, kstr , in sand increased (kstr =
0.139 to 0.511/min at 290 mg/L; kstr = 0.106 to 0.542/
min at 430 mg/L) with an increase in IS from 1 to
50 mM ­NaNO3 (datasets 22–31, Table 3). A similar
trend was observed for kstr versus IS for nZnO trans-
port in soil (kstr = 0.425 to 1.522/min; datasets 34–36,
Table 3) when the injection concentration of nZnO
was 430 mg/L. Moreover, Figs. 3 and 4 show that
nZnO retention is more in soil than in sand for a given
IS and nZnO injection concentration. This might be
because of the smaller pore-water velocity in soil than
in sand and also due to the charge heterogeneity and
smaller size of soil grains (Sun et al., 2015). This, in
/ is supported by the estimated values of kstr and
turn,
ka
kd in Table 3 (datasets 22–36) which are greater for
the soil than for sand.
3.2 Transport Mechanisms of nZnO in the Presence
of Natural Organic Matter
Jiang et al. (2012b) conducted experiments in the
presence of two different NOM, such as HA and
alginate, to study their effect on nZnO transport
behavior in NaCl and ­CaCl2 as the background elec-
trolytes. The corresponding model-fitted curves are
presented in Fig. 2 (for NaCl) and 3 (for C ­ aCl2),
and the retention mechanisms and model-estimated
parameter values are given in Table 3 (datasets
5–11, 15–21). nZnO retention in the sand in the
presence of HA or alginate is described using a
model which accounts for reversible kinetic deposi-
tion and straining (datasets 5–11, 15–21, Table 3).
Figures 2 and 3 show that the model-fitted curves
match the experimental results reasonably well. It
can be seen from Figs. 2 and 3 that nZnO retention
in sand decreases in the presence of organic matter
due to the surface modification of nZnO by organic
matter. The organic matter in the solution is likely
to coat or partially modify the surface of nZnO as
reported elsewhere (Dibyanshu & Raychoudhury,
2019, 2020), thereby making the surface potential
of nZnO more negative (Jiang et al., 2012b). More
negative surface charge of nZnO particles and the
introduction of steric effect due to the presence of
organic matter at the surface is likely to result in
more repulsive particle–particle and particle-collec-
tor interactions, thereby decreasing nZnO aggrega-
tion and further straining and also nZnO attachment
to sand surfaces (Jiang et al., 2012b).
Water Air Soil Pollut (2024) 235:55
Fig. 2  Observed and fitted breakthrough curves (a, c, and
e) and retention profiles (b, d, and f) of nZnO under various
IS with NaCl as the background electrolyte in the absence of
nZnO retention in the sand is lower in the pres-
ence of HA than that of alginate (Figs. 3 and 4)
(Jiang et al., 2012b). The above observations are
supported by the estimated values of model param-
eters in Table 3 (datasets 1–21), which shows that
the value of kstr is significantly smaller in the pres-
ence of NOM ( kstr = 0.043 to 0.081/min) than in its
absence ( kstr = 0.086 to 0.383/min) and is smallest
in the presence of HA ( kstr = 0.043 to 0.07/min).
The mechanisms of blocking and ripening were
observed at low and high ISs of NaCl and ­CaCl2,
respectively, in the absence of organic matter.
Page 13 of 22 55
NOM (a and b), presence of HA (c and d), and presence of
alginate (e and f) for the experiments of Jiang et al., (2012b)
However, in the presence of NOM, no evidence of
blocking or ripening is observed at varying IS con-
ditions (Table 3). The above finding is of great sig-
nificance. Model fitting of the experimental data of
Dibyanshu and Raychoudhury (Dibyanshu & Ray-
choudhury, 2019, 2020) (datasets 37–40, Table 3
and dataset S2, Table S2) also indicates that the
mechanisms of reversible kinetic deposition with
blocking and straining can describe the transport
of nZnO in the presence of HA well (Fig. 6 and
Table 3; Fig. S1 and Table S2). In contrast to this,
nZnO transport in deionized water (DI water) in the
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 55 Page 14 of 22
Fig. 3  Observed and fitted breakthrough curves (a, c, and e)
and retention profiles (b, d, and f) of nZnO under various IS
with ­CaCl2 as the background electrolyte in the absence of
absence of HA is best described using a first-order
reversible kinetic model for the dataset S1 (Dibyan-
shu & Raychoudhury (2020), Fig. S1 and Table S2).
Jones and Su (2014) compared the effect of NOM
or natural organic ligands on the transport behavior
of nZnO. They observed more retention of nZnO
in the absence of NOM and a significant increase
in the transport efficiency of nZnO in the presence
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Water Air Soil Pollut (2024) 235:55
NOM (a and b), presence of HA (c and d), and presence of
alginate (e and f) for the experiments of Jiang et al., (2012b)
of NOM. In contrast, natural organic ligands were
found to have an insignificant influence on the reten-
tion of nZnO as they had a negligible effect on the
surface charge of nZnO particles as compared to that
of bare nZnO particles. It can be concluded from
the above results that NOM significantly alters the
transport of nZnO by making the conditions unfa-
vorable for particle retention in soil.
Water Air Soil Pollut (2024) 235:55
3.3 Transport Mechanisms of nZnO Influenced by Its
Injection Concentration
Sun et al. (2015) studied the effect of nZnO injec-
tion concentration on its transport behavior through
sand and soil. Figures 4 and 5 compare the nZnO
BTCs and RPs obtained from the experiments with
the model output for different nZnO injection con-
centrations for transport through silica sand and
soil, respectively. nZnO retention in porous media
Fig. 4  Observed and fitted breakthrough curves (a, c, and
e) and retention profiles (b, d, and f) of nZnO in silica sand
under various nZnO injection concentrations at 1 mM (a and
Page 15 of 22 55
increases as its injection concentration increases due
to increased particle aggregation caused by more
frequent particle–particle collisions which leads to
bigger particles and greater straining (Figs. 4 and
5) (Raychoudhury et al., 2012; Sun et al., 2015).
This, in turn, is supported by the estimated values
of model parameters in Table 3 which shows that
the value of the straining rate coefficient increases
with increasing nZnO injection concentration (data-
sets 22–36, Table 3). However, the effect of nZnO
b), 10 mM (c and d), and 50 mM (e and f) IS of ­NaNO3 for the
experiments of Sun et al. (2015)
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 55 Page 16 of 22 Water Air Soil Pollut (2024) 235:55

Fig. 5  Observed and fitted breakthrough curves (a and c) and retention profiles (b and d) of nZnO in soil under various nZnO injec-
tion concentrations at 1 mM (a and b), 10 mM (c and d), and 50 mM (e and f) IS of N ­ aNO3 for the experiments of Sun et al. (2015)

injection concentration on the value of straining
rate coefficient is significant only at larger values of
IS, 10 and 50 mM ­NaNO3 ( kstr = 0.094 to 0.2/min
at 10 mM ­NaNO3 and kstr = 0.238 to 0.542/min at
50 mM ­NaNO3 when nZnO injection concentration
increases from 82 to 430 mg/L) (Table 3). However,
at the low IS, a negligible change in the straining
rate coefficient is observed with an increase in nZnO
injection concentration. This is because aggregation
also depends on surface charge. At high ISs, the sur-
face charge of particles becomes less negative which
promotes aggregation. This together with increased
injection concentration leads to the formation of
bigger aggregates which may result in a greater
extent of straining at high IS. This agrees with the
average particle size reported by Sun et al. (2015)
which increased from (a) 427 to 458 nm at an IS
of 1 mM and (b) 637 to 727 nm at an IS of 10 mM

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Water Air Soil Pollut (2024) 235:55
when the injection concentration was increased from
82 to 430 mg/L. However, when the suspension’s
IS was 50 mM, the aggregates’ size increased from
1110 to 1213 nm when the nZnO injection concen-
tration was increased from 82 to 430 mg/L (Sun
et al., 2015).
Concentration of nZnO is expected to influ-
ence the aggregation kinetics (Metin et al., 2014;
Raychoudhury et al., 2012), and thus the transport
behavior (Katzourakis & Chrysikopoulos, 2023). A
wider particle-size distribution is expected for nZnO
at high concentrations. This may result in size-
dependent dispersion and deposition rate coefficients
(Delgado, 2006; Jourak et al., 2013; Raychoudhury
et al., 2012; Katzourakis & Chrysikopoulos, 2021,
2023), which is not accounted in the model and can
be incorporated in the future studies.
3.4 Transport Process of nZnO Influenced by
Co‑presence of Other Nanoparticles
The effect of the co-presence of other engineered
nanoparticles on the transport behavior of nZnO
was studied by modeling the experimental data of
Dibyanshu & Raychoudhury (2019). Dibyanshu &
Raychoudhury (2019) performed column experi-
ments to understand the transport of nZnO in the
co-presence of other nanoparticles such as n­TiO2,
nAg, and ­nFexOy in 1 mM NaCl solution in the pres-
ence of HA. They observed that the transport effi-
ciency of nZnO was not influenced significantly by
the presence of n­TiO2 and nAg. However, in the
presence of ­nFexOy, the transport of nZnO particles
Fig. 6  Observed and fitted breakthrough curves (a) and retention profiles (b) of nZnO in the absence and presence of other metal
nanoparticles for the experiments of Dibyanshu & Raychoudhury (2019)
Page 17 of 22 55
decreased slightly and was attributed to the forma-
tion of hetero-aggregates of nZnO and n­FexOy,
resulting in more deposition. The transport of nZnO
in the absence and co-presence of other metal nano-
particles in HA was successfully simulated using a
model involving a one-site reversible kinetic depo-
sition with blocking on grain surfaces and straining
(Table 3). Figure 6 shows that there is a good match
between the experimental BTCs and RPs of datasets
37–40 (Table 3) with the model-fitted curves. This
suggests that the transport mechanisms of nZnO
were unaltered in the presence of other nanopar-
ticles. However, the values of fitted parameters in
Table 3 indicate that the extent of deposition and
straining increases in the presence of other nanopar-
ticles. The value of the attachment rate coefficient
increases from 0.135/min in the absence of other
nanoparticles to 0.156–0.304/min in the co-presence
of other nanoparticles. Also, the value of the strain-
ing rate coefficient increases by an order of magni-
tude from 0.017/min in the absence of other nano-
particles to 0.161–0.21/min in the presence of other
nanoparticles. This is supported by the observations
of Dibyanshu & Raychoudhury (2019) who showed
that the particle size of the nanoparticle mixture
(179.8–188.6 nm, except nZnO-nAg) is greater with
less negative zeta potential (-39.8 to -40 mV) than
that of individual nZnO suspension (131.0 nm and
-43.9 mV) in the presence of HA. Though the size
of the nZnO-nAg mix has not increased much, how-
ever, the occurrence of straining during the transport
of nAg nanoparticles is reported in several studies
(Braun et al., 2015; Sagee et al., 2012; Yang et al.,
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 55 Page 18 of 22
2014). Hence, it can be concluded from the above
discussion that increased straining due to the larger
size of hetero-aggregates and increased attachment
due to more favorable hetero-aggregate grain surface
interactions would have resulted in more retention
of nZnO particles in the co-presence of other nano-
particles. The effect is more evident when ­nFexOy is
co-present with nZnO in the solution which results
in the highest value of attachment and straining
rate coefficients (datasets 37–40, Table 3). Through
the model simulations, the possible mechanisms of
nZnO transport and the quantitative influence of
other nanoparticles on the retention of nZnO are bet-
ter understood.
Overall, the model is able to capture the transport
process for nZnO particles under varying conditions.
Furthermore, the estimated values of fitted parameters
such as attachment rate coefficient (0.0002–2.392/
min), detachment rate coefficient (0.006–5.944 /min),
straining rate coefficient (0.017–1.522/min) obtained
in this study lie within the range (ka: 0.00001–3.420 /
min; kd: 0.00–0.340/min, kstr: 0.00–3/min) for differ-
ent NPs and colloidal particles reported in literature
(Bradford & Bettahar, 2006; Krishna & Seetha, 2022;
Li et al., 2011; Raychoudhury et al., 2014; Seetha
et al., 2015; Tong et al., 2010; Xu et al., 2006; Yang
et al., 2014).
3.5 Possible Environmental Implications of nZnO
Transport Behavior
In the natural subsurface environment, the flow con-
ditions, solution chemistry, and porous media char-
acteristics can vary widely, which may significantly
influence the transport of nZnO. For example, the
pH of groundwater is expected to vary in the range
of 6 to 8 (Naaz & Anshumali, 2015; Sarala & Ravi
Babu, 2012). The transport efficiency of nZnO is
reported to be more at a pH of 8 than at a pH of
6 (Dibyanshu & Raychoudhury, 2019; Kumar et al.,
2020). However, at pH 3, more Zn elusion was
observed which might be attributed to the dissolu-
tion of nZnO (Kanel & Al-Abed, 2011). The IS and
salt compositions in groundwater may also vary
widely due to variations in the concentrations of
­NO3−, ­CO3−, ­Cl−, ­Ca2+, ­Mg2+, ­K+, and ­Na+ (Lax-
man Kumar et al., 2021; Rumuri, 2020). As dis-
cussed in detail in Sect. 3.1, nZnO retention in the
soil at low IS is controlled by reversible deposition
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with blocking and straining, whereas ripening and a
higher extent of straining are observed at high ISs.
NOM is likely to be present in the natural environ-
ment. The transport efficiency of nZnO particles is
more in the presence of HA in the solution as com-
pared to that in its absence (Dibyanshu & Raychoud-
hury, 2020; Jiang et al., 2012b). Further, the release
of nZnO particles was found to be negligible irre-
spective of the presence of HA under the groundwa-
ter conditions (Dibyanshu & Raychoudhury, 2020).
Soil properties are spatially variable due to the vari-
ation in grain size distribution, and charge heteroge-
neity of grains due to the presence of different min-
erals and organic matter. The hydraulic conductivity
in the aquifer may vary in the range of 1–10–13 m/d,
depending on the type of formation (PIB Delhi,
2021; Freeze & Cherry, 1979). The flow velocity is
also known to influence the transport efficiency of
nanoparticles through porous media (Raychoudhury
& Surasani, 2017). Dibyanshu et al. (2022) showed
that the presence of organic matter and minerals on
the soil surface led to more particle retention. The
presence of biofilm in soil is also known to increase
nZnO retention in soil (Jiang et al., 2013; Kurlanda-
Witek et al., 2015).
This study investigated the transport mechanisms
of nZnO under a broad range of physicochemi-
cal conditions through numerical modeling. As an
outcome of the study, it is expected that the model
could be applied under environmental conditions
to better understand nZnO fate and transport in the
subsurface. Hence, among the physicochemical
conditions studied in this paper as listed in Table 3,
we further considered two extreme scenarios corre-
sponding to the most favorable and most unfavora-
ble conditions for nZnO retention. nZnO transport
efficiency will be high through coarse-graded sandy
soil at high pH (pH 8), low IS, low nZnO injec-
tion concentration, and in the presence of NOM.
So accordingly, unfavorable conditions for nZnO
retention were identified to be for case (a) transport
in silica sand at a pore-water velocity of 1.43 cm/
min at pH 8.5 in 1 mM N ­ aNO3 at an injection con-
centration of 34 mg/L (Sun et al., 2015), where the
retention is due to reversible deposition on grain
surfaces and straining. The corresponding model
parameters are given in Table 3 (dataset 22). On the
other hand, favorable conditions for nZnO reten-
tion will occur in fine-grained soil at low pH, high
Water Air Soil Pollut (2024) 235:55
IS, high nZnO injection concentration, and in the
absence of organic matter. Finer sand with a com-
plex soil matrix will favor particle retention due to
extensive straining and deposition. Accordingly, two
cases for favorable conditions were identified from
Table 3, wherein case (b) nZnO transport in the soil
at a pore-water velocity of 0.596 cm/min in 50 mM
­NaNO3 at an injection concentration of 430 mg/L
(dataset 36 in Table 3), and the nZnO retention is
governed by reversible deposition on grain surfaces
and straining (Sun et al., 2015). In another case of
(c) nZnO transport in the sand at a pore-water veloc-
ity of 0.56 cm/min in 20 mM NaCl at an injection
concentration of 5 mg/L in the absence of organic
matter (dataset 4 in Table 3) where the retention is
governed by reversible deposition with ripening on
grain surfaces and straining (Jiang et al., 2012b).
Simulations are run for favorable (case b, data-
set 36 in Table 3) and selected unfavorable condi-
tions (case a, dataset 36 in Table 3) for 1 day due to
continuous injection of nZnO suspension at a point
source to find the extent of spreading of nZnO con-
tamination. The details of simulation conditions and
the predicted transport distance for nZnO for both
cases are presented in Fig. 7, where the location
of the nZnO concentration front at the end of one
day for both favorable and unfavorable conditions
are compared. The simulation result indicates that
under unfavorable conditions, nZnO contamination
reaches around 15 m from the source whereas, under
favorable conditions, the contamination is confined
to 0.3–0.5 m from the source at the end of one day.
Fig. 7  Progression of nZnO concentration front for unfavorable and favorable conditions for deposition
Page 19 of 22 55
4 Conclusions
There is an increasing concern related to the
possible environmental risk of nanoparticles,
including nZnO given its wide range of applications.
Human exposure and the related risk of nZnO are
associated with its fate and transport behavior in the
subsurface. Transport behavior of nZnO has been
investigated widely. However, not many studies
have investigated the transport mechanisms using
mathematical modeling by simulating both BTC and
RP under varying environmental conditions. Thus,
in this study, a mathematical model is developed to
simulate nZnO transport in soil under a wide range
of physicochemical conditions. Though aggregation
of nZnO results in particle size distribution and
consequently distribution of dispersivity and
deposition rate coefficient, however, for simplicity,
these parameters were assumed to be constants under
specific environmental conditions. To comprehend
the transport mechanism of nZnO under various
environmental conditions, the developed model was
fitted to the experimental data of Jiang et al. (2012b),
Sun et al. (2015), and Dibyanshu and Raychoudhury
(2019, 2020) to estimate the values of the associated
model parameters. The model was found to simulate
the observed nZnO transport behavior reasonably
well. The outcome of the study indicates that nZnO
retention in soil under a variety of physicochemical
conditions is governed by reversible deposition on
grain surfaces and straining. In addition to that,
the model simulations suggest that the blocking
Vol.: (0123456789)
13
 55 Page 20 of 22
phenomenon on grain surfaces occurs at high nZnO
injection concentration, low IS and/or in presence
of organic matter, while ripening phenomenon on
grain surfaces occurs at a high IS in the absence of
organic matter. Overall, it could be concluded from
this study that the regions in the subsurface having
coarse sand, high pH values, low ISs, and presence of
organic matter are likely to pose certain degree of risk
of nZnO contamination due to its enhanced transport
efficiency.
Author Contribution N. Seetha: Conceptualization, Meth-
odology, Software, Formal Analysis, Investigation, Writing—
Original Draft, Writing—Review & Editing.
Dibyanshu: Investigation, Visualization, Writing—Original
Draft.
Trishikhi Raychoudhury: Conceptualization, Methodology,
Investigation, Writing—Original Draft, Writing—Review &
Editing.
Funding This study was funded by Department of Science
and Technology, Government of India (sanction order number:
DST/NM/TAP/-AGRI/03/2019(G) IIT (Delhi)).
Data Availability All data generated or analyzed during this
study are included in this published article [and its supplemen-
tary information files in the form of figures]. Furthermore, if
raw data could also be provided upon request at the later stage.
Declarations
Competing Interests The authors declare no competing interests.
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