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mathematics
Article
Neural Network Modelling for Prediction of Zeta Potential
Roman Marsalek
1
, Martin Kotyrba
2
, Eva Volna
2,
* and Robert Jarusek
2
Citation: Marsalek, R.; Kotyrba, M.;
Volna, E.; Jarusek, R. Neural Network
Modelling for Prediction of Zeta
Potential. Mathematics 2021, 9, 3089.
https://doi.org/10.3390/math9233089
Academic Editor:
Ezequiel López-Rubio
Received: 8 November 2021
Accepted: 29 November 2021
Published: 30 November 2021
Publisher’s Note: MDPI stays neutral
with regard to jurisdictional claims in
published maps and institutional affil-
iations.
Copyright: © 2021 by the authors.
Licensee MDPI, Basel, Switzerland.
This article is an open access article
distributed under the terms and
conditions of the Creative Commons
Attribution (CC BY) license (https://
creativecommons.org/licenses/by/
4.0/).
1
Department of Chemistry, Faculty of Science, University of Ostrava, 30. Dubna 22,
701 03 Ostrava, Czech Republic; roman.marsalek@osu.cz
2
Department of Informatics and Computers, Faculty of Science, University of Ostrava, 30. Dubna 22,
701 03 Ostrava, Czech Republic; martin.kotyrba@osu.cz (M.K.); robert.jarusek@osu.cz (R.J.)
* Correspondence: eva.volna@osu.cz; Tel.: +420-597092255
Abstract:
The study is focused on monitoring the influence of selected parameters on the zeta
potential values of titanium dioxide nanoparticles. The influence of pH, temperature, ionic strength,
and mass content of titanium dioxide in the suspension was assessed. More than a thousand
samples were measured by combining these variables. On the basis of results, the model of artificial
neural network was proposed and tested. The authors have rich experiences with neural networks
applications and this case shows that the neural network model works with a very high prediction
success rate of zeta potential. Clearly, pH has the greatest effect on zeta potential values. The
influence of other variables is not so significant. However, it can be said that increasing temperature
results in an increase in the value of the zeta potential of titanium dioxide nanoparticles. The ionic
force affects the zeta potential depending on the pH; in the vicinity of the isoelectric point, its effect is
negligible. The effect of the mass content of titanium dioxide in the suspension is absolutely minor.
Keywords: artificial neural network; prediction; zeta potential; titania nanoparticles
1. Introduction
The zeta potential is an electric charge that arises on the surface of a particle that
comes in contact with an aqueous solution. As a result, an electric charge is generated on
the surface as a result of local free electrons in the solution, which tend to rearrange into a
non-zero charged region that exists near the particle–solution interface. The arrangement
of charges at the solid–liquid interface and the equilibrium between the counterions in the
liquid is usually referred to as an electric bilayer. It is a compact thin layer of ions immedi-
ately next to the surface of a charged solid particle. The ions of this layer are immobile due
to the strong electrostatic attractive force. The ions in the solution outside this layer move
freely. The zeta potential is the electrostatic potential at the boundary dividing the compact
layer and the diffusion layer. Zeta potential is a designation for the electrokinetic potential
in colloidal systems, which acts at the interface between the surface layer of the particle and
the surrounding fluid. Knowledge of the zeta potential can be used in the preparation of the
desired suspensions, which can reduce the time in the preparation of test substances and
can also serve to predict the long-term stability of solutions. Zeta potential measurement
is one of the simplest and most direct methods for characterizing the surface of charged
colloidal systems. Knowledge of the value of the zeta potential, but also knowledge of
the parameters that affect it, allows us to purposefully influence the stability of colloidal
systems. This is crucial in many fields, such as
construction [1–3],
water treatment [
4
,
5
],
pigment production [
6
,
7
], mineral processing [
8
,
9
], beverage
production [10,11],
and many
more. Zeta potential is measured indirectly; in most cases, electrophoretic mobility is
measured. The electrokinetic potential is affected by a number of quantities. The most
important of these is the surface charge [
12
,
13
]. The determination of the zeta potential
value is always linked to the pH of the aqueous medium [
14
–
17
]. Other parameters that
affect the zeta potential of the particles include temperature [
14
,
15
,
18
], ionic strength [
15
],
Mathematics 2021, 9, 3089. https://doi.org/10.3390/math9233089 https://www.mdpi.com/journal/mathematics
Mathematics 2021, 9, 3089 2 of 12
presence and valence of other ions in solution, presence of other substances such as sur-
factants [
19
–
21
], weight fraction of particles in dispersion [
18
], method of treatment such
as sonication [
19
], and more. From the above, it is clear that measuring the zeta potential
requires precise knowledge of all ambient conditions and can be quite time-consuming.
For this reason, ways are being sought to at least partially replace the experiment with
mathematical modelling.
Artificial neural networks have also been used in the natural sciences for several
decades [
22
–
24
]. Artificial neural networks are used in the field of colloid chemistry
to predict stability [
25
], thermal conductivity [
26
,
27
], viscosity [
26
], particle size [
28
],
density [
27
], zeta potential [
25
,
29
–
34
], and also ophthalmic flexible nano-liposomes [
35
].
Other modelling methods, Monte Carlo [
36
], models based on DLVO theory [
37
], multi
regression analysis [34,38], molecular simulations [12], and others [39] are used to predict
the zeta potential.
When using artificial neural networks, the variables that have the greatest influence
on the value of the zeta potential are most often used as inputs. The number of these inputs
varies from two to five. There is almost always a pH between the inputs [
25
,
29
,
30
,
34
], then
the ionic strength [
30
,
34
], temperature [
25
], valence of ions in solution [
30
,
31
,
34
], mass
fraction of solid phase [25], concentration [28,33], particle size [29] appear.
One of the important areas in which zeta potential prediction can be useful is disper-
sions in which nanoparticles are present. In many areas, it is desirable to avoid agglom-
eration and to keep the dispersion stable. There are also fields in which, on the contrary,
coagulation brings benefits, such as water purification or water treatment. It is the zeta
potential that plays a key role in the stability of such systems. One of the most produced
nanomaterials is titanium dioxide. The dependence of the zeta potential of TiO
2
on the pH
of the solution, but also the influence of other parameters, is the subject of a number of
studies [16,36,40–42].
The aim of this work was to use experimental data for the construction and testing of
an artificial neural network, and then use this network to predict the zeta potential of tita-
nium dioxide nanoparticles in an environment that will be characterized by specific values
of pH, temperature, ionic strength, and mass content of titanium dioxide in suspension.
2. Proposal for Experiments
This chapter is divided into two main parts. The first part is devoted to the experimen-
tal determination of the zeta potential of titanium dioxide. The measurement took place
under different conditions, the influence of pH, temperature, solid phase concentration
and ionic strength was monitored. The obtained data were subsequently used for the
construction and testing of neural networks. Experimental conditions are described in
detail in both sections.
2.1. Materials
Nanoparticle oxide TiO
2
was used as the commercial product purchased from Sigma
Aldrich (Burlington, MA, USA). The size of particles was under 100 nm and the specific
surface area was 58 m
2
g
−1
. All other used chemicals (NaOH, HCl, etc.) were of the highest
purity grade available from commercial sources.
2.2. Zeta Potential Measurements
All zeta potential measurements were performed on a Zetasizer Nano ZS (Malvern
Instruments Ltd., Great Malvern, UK). A total of four variables were monitored. The effect
of pH was monitored from 2 to 12, i.e., a total of 11 discrete values. Another parameter
was temperature, the following values were monitored: 20
◦
C, 30
◦
C, 40
◦
C, 50
◦
C and
60
◦
C. The measurement was performed in a potassium chloride solution having molar
concentrations: 1 mol L
−1
, 0.3 mol L
−1
, 0.1 mol L
−1
, 0.03 mol L
−1
and 0.01 mol L
−1
.
The last variable was the content of nanoparticles in the solution, specific values were:
10 mg L
−1
,
50 mg L
−1
, 100 mg L
−1
, 250 mg L
−1
, and 500 mg L
−1
. The total number of
Mathematics 2021, 9, 3089 3 of 12
measurements was therefore: 11
×
5
×
5
×
5 = 1375, the value of the zeta potential that was
further worked on was the average of three measurements. Suspensions were prepared in
flasks and the pH was adjusted with hydrochloric acid and sodium hydroxide. The flasks
were placed in a tempered bath at the appropriate temperature. The pH was regularly
checked and adjusted as needed. After 24 h, the flasks were placed in an ultrasonic bath
and sonicated for 5 min. A sample was pipetted into the measuring cuvette, which was
then placed back in the ultrasonic bath for one minute. Subsequently, the cuvette was
inserted into the measuring space, the measurement conditions, including the temperature,
were set and the zeta potential was measured.
Zetasizer Nano ZS uses Laser Doppler Velocimetry to determine electrophoretic mobility:
µ
e
=
V
E
(1)
where
µ
e
is electrophoretic mobility (
µ
m cm V
−1
s
−1
), V is particle velocity (
µ
m s
−1
) and E
is electric strength (V cm
−1
).
The zeta potential can be calculated from the µ
e
by the Henry equation:
ζ =
3·µ
e
·η
2ε
r
·ε
0
·F
(
κr
)
(2)
where
ε
r
is relative permittivity,
ε
0
is permittivity of vacuum,
ζ
is zeta potential (mV), F(
κ
r)
is Henry’s function, and
η
is viscosity (cP) of liquid medium at experimental temperature.
Henry’s function includes
κ
, co-called Debye–Hückel parameter (or reciprocal double layer
thickness) and r, which is the hydrodynamic radius of particles.
Debye–Hückel parameter is calculated by:
κ =
2000·F
2
ε
r
·ε
0
·R·T
1
2
·
√
I (3)
where F is Faraday constant, R is gas constant (J mol
−1
K
−1
), T temperature (K), I is ionic
strength (mol L
−1
).
Ionic strength is calculated by:
I =
1
2
n
∑
i=1
c
i
·z
2
i
(4)
where c
i
is molar concentration of ion i (mol L
−1
) and z
i
is the charge number of that ion.
From the above equations, it is clear that the value of the zeta potential is influenced
by environmental factors, but also by the method of measurement and instrument settings,
respectively. The composition of the electrolyte affects the zeta potential to a large extent,
on the one hand by adsorption and, on the other, by compressing the electric double layer.
Adsorption of the mainly highly mobile ions H
+
and OH
−
occurs on the surface of the
particles; we are talking here about the effect of pH, which is absolutely essential for the
zeta potential. With a higher concentration of ions and also with their higher valence, the
ionic strength increases (Equation (4)). The ionic force directly affects the thickness of the
electric bilayer: the higher the ionic strength, the thinner the bilayer (Equation (3)). The ions
present in the solution act on the electric bilayer and compress it. The size of the thickness of
the electric bilayer then affects the value of the hydrodynamic diameter of the particle and
thus Henry’s function. Henry’s function takes values from 1.0 to 1.5. The value 1.5 holds if
the product
κ
r approaches infinity (infinitely thin double layer), we call it Smoluchowski
approximation. The value of 1.0 of Henry’s function is called the Hückel approximation.
In this case, the product
κ
r is close to zero (infinitely thick double layer). It is clear from
Equation (3) that the temperature also has an effect on the Debye–Hückel parameter. The
influence of ionic strength and temperature should be taken into account when setting up
the instrument (Zetasizer Nano ZS), so that the electrophoretic mobility is converted to a
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