Journal of Molecular Liquids 403 (2024) 124935

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Journal of Molecular Liquids

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

Molecular dynamics study of the influence of electric fields on water

penetration in metal confined nanochannels
Haiting Liu , Jiewen Deng *, Hanyou Cai , Bingbing Wang
School of Energy and Power Engineering, Northeast Electric Power University, Jilin 132012, China

A R T I C L E I N F O A B S T R A C T

Keyword: Electric field regulation of water penetration in nanochannels is an important method to address membrane
Micro-nano membrane separation fouling issues. Investigating the mechanism of electric field effects on water penetration in metal-confined
Metal confined nanochannels nanochannels is highly meaningful. This article uses molecular dynamics methods to study the characteristics
Electric field
of water penetration in copper nanochannels. The influence and mechanisms of different types of applied electric
Water penetration characteristics
Molecular dynamics simulation
fields on the water penetration within the channels were analyzed. The results indicate that applying electric
fields in the y and z directions can enhance water penetration efficiency within the channels. Furthermore, a
sinusoidal electric field has a greater enhancing effect on water penetration compared to a uniform electric field.
Particularly, with a sinusoidal electric field frequency of 50 GHz, favorable water penetration effects were
observed, with maximum increases in transport rate and axial diffusion coefficient of 197.5 % and 249.7 %
respectively, relative to the absence of an electric field. The sinusoidal electric field exhibited greater capability
in accelerating water molecule movement, leading to a rise in system temperature, with a maximum temperature
increase of 46.9 %. These findings provide microscopic evidence for the feasibility of electric field regulation of
water penetration in nanochannels, offering a theoretical foundation for enhancing nanoconfined water pene­
tration behavior within channels.

1. Introduction water penetrationes in microchannels, with regulation of water trans­

Petroleum generates a large amount of wastewater during chemical
processes such as cracking, distillation, reforming, and synthesis. This
wastewater is characterized by complex composition, fluctuating water
quantity and quality, high concentrations of non-degradable toxic
organic pollutants, and significant environmental pollution [1]. With
the increasing scarcity of water resources and growing environmental
awareness, industrial wastewater treatment techniques have become a
hot topic of research. Among them, membrane separation technology
has the advantage of low energy consumption and is considered one of
the most promising methods for treating oily and high-salinity waste­
water. Currently, improving membrane water flux and addressing
membrane fouling are key factors for enhancing membrane separation
efficiency.
Peter Agre [2] discovered water channels in cell membranes, while
Roderick MacKinnon [3,4], using X-ray crystallography, obtained the
first high-resolution image of an ion channel, revealing its atomic-level
working principle. Subsequently, more researchers started studying
port in biomimetic water channels becoming a hot research topic.
Typically, the regulation of water transport in biomimetic nanopores
mainly relies on hydrophobic modifications of the channels, which
suffer from low efficiency. Some studies have shown that the transport
behavior of water confined in channels can be enhanced by applying a
temperature gradient [5–7], but such methods cannot maintain safe and
stable operation over a long period. Consequently, some researchers
have explored the use of electric fields instead of temperature fields. The
feasibility of improving water transport efficiency in nanopores by
applying an external electric field has been verified through experiments
[8] and theoretical analyses [9]. Xiao [10] proposed a controllable
water transport technique based on the surface charge of nanopores and
external voltage regulation. By chemically etching nanopores smaller
than 10 nm, they directly achieved intelligent regulation of water
transport through artificial manipulation of the charge properties and
distribution on the pore surface. Zhu [11] reported an artificial channel
composed of two-dimensional transition metal carbides (MXenes), uti­
lizing the electro-responsive hydrodynamic properties of nanopores to

* Corresponding author.
E-mail address: 20182798@neepu.edu.cn (J. Deng).

https://doi.org/10.1016/j.molliq.2024.124935
Received 30 October 2023; Received in revised form 27 April 2024; Accepted 4 May 2024
Available online 5 May 2024
0167-7322/© 2024 Elsevier B.V. All rights reserved.
H. Liu et al. Journal of Molecular Liquids 403 (2024) 124935

achieve glucose-responsive transport. Wan [12] simulated the one-way

transport of water molecules in carbon nanotubes without the applica­
tion of any external electric field or pressure difference. The results
indicated that water molecules can undergo significantly self-driven
directional motion in specific dipole states without external input en­
ergy, which arises from the asymmetric interactions between water
molecules along the nanochannel. Ohba [13] discovered that water can
form one-dimensional structures in narrow one-dimensional channels,
limiting the formation of hydrogen bonds and promoting water trans­
port. Berkowitz [14] used molecular dynamics simulations to study the
electric-field-induced restructuring of water at the platinum-water
interface. The results showed that liquid water underwent a transition
to crystalline water when the surface charge density was in the range of
26.6–35.4 μC/cm2. Theoretical and experimental results both demon­
strated that the application of an external electric field can induce a
phase transition in water near the surface. Ritos [15] applied a direct
current electric field of 2 V/nm on carbon nanotubes, which resulted in
an approximately linear increase in the flow velocity of confined water.
However, there are physical limitations to the strength of the applied
electric field, as further increases can cause fluid phase transitions and
hinder or even block the nanotubes, leading to decreased flow rate.
Karna [16] simulated the effects of an applied electric field on capillary
flow of confined water in amorphous silica nanochannels. The overall
water filling fraction decreased with increasing electric field strength,
attributed to the formation of a special water structure influenced by the
silica surface and external electric field, leading to an increase in
effective viscosity.
In conclusion, in most studies, a uniform electric field with a field
strength greater than 1 V/nm is applied to nanoconfined water. As a
polar molecule, water molecules experience different effects when
subjected to different electric field forms, leading to varying degrees of Fig. 1. Metallic nanochannel with material composition diagram.
hydrogen bond breaking. The viscosity of nanoconfined water differs
from that of bulk water, and the effects and mechanisms of an applied
atoms were treated as the heating region [20–22]. Water models were
external electric field on the transport behavior of nanoconfined water
placed in the lower region of the nanochannel, and the water molecules
in channels are not yet clear. Moreover, there is limited research on the
were represented using the SPC/E model. The dimensions of the water
water transport characteristics in metal nanopores [17], whereas
model were 5.776 × 6.146 × 2.527 nm3, consisting of 3000 water
nanoporous metallic materials offer advantages such as fatigue resis­
molecules with a density of 1000 kg/m3. The x and z directions
tance, corrosion resistance, high strength, and good energy absorption,
employed a periodic boundary condition, while the y direction used a
making them more suitable for complex wastewater treatment envi­
fixed boundary periodic condition. Additionally, a reflecting plate based
ronments [18]. Therefore, studying the effect of electric fields on water
on the Lennard-Jones (L-J) potential was placed on top in the y direction
transport in metal-confined nanochannels is a highly meaningful
to prevent molecular movement at the interface. In addition, the inter­
endeavor. In this study, molecular dynamics (MD) simulations were
action between metal atoms is usually modeled using the Lennard-Jones
performed to investigate the transport characteristics of nanoconfined
potential [20–22] or the Embedded-atom model (EAM) [23]. In order to
water under the influence of an electric field. The study aims to un­
compare the differences in water penetration under the conditions of
derstand the influence and mechanisms of different electric field forms
these two models, this paper simulates the penetration of water mole­
and directions on the transport of nanoconfined water and provide
cules in metal nanochannels without the presence of an electric field, as
theoretical foundations and optimization strategies for enhancing water
shown in Fig. 2. The results indicate that under the current boundary
transport behavior in channels.
parameter conditions, the differences in the simulation results obtained
using the two different wall potential energy models are small, but the
2. Research object and theoretical basis Lennard-Jones model has a slightly better computational efficiency.
Therefore, this paper uses the Lennard-Jones potential energy model to
Fig. 1 presents a schematic diagram of the metal nanochannel and its calculate the interaction between metal atoms.
material composition. In this simulation, LAMMPS (large-scale atomic/ In this study, molecular dynamics simulations [24–26] were pri­
molecular massively parallel simulator) [19] was used in the simula­ marily used to investigate the penetration of water molecules inside the
tions. Two nanochannels were built as indicated in the Fig. 1, the first nanochannel. The SPC/E water molecule model was chosen to obtain
nanochannel was used to analyze the effect of the electric field on the accurate physical properties [27]. The water molecule model, as shown
water temperature and the hydrogen bonding, while the second nano­ in Fig. 1, resulted in a water molecule bond angle of 109.47◦ and an
channel was built to analyze the effect of the electric field on the water O–H bond length of 0.1 nm, hence the selection of the SPC/E water
penetration in the nanochannel. The specific dimensions and coordinate molecule model in this study.
system are also shown in the figure: l = 16.245 nm, d1 = 3.61 nm, d2 = The interparticle interaction potential energy function within the
2.166 nm, a = 5.776 nm, and b = 6.146 nm. The channel walls were system was determined by combining the Lennard-Jones potential and
constructed using face-centered cubic (FCC) metal atoms with a lattice the electrostatic long-range Coulomb force [20–22]:
constant of 0.361 nm. Each of the left and right structures consists of [( ) ( )6 ]
2688 metal atoms, forming a thickness of 2.527 nm and a total of 5376 σij 12 σij qi qj
Uij = 4εij − + (1)
atoms. To prevent the deformation of plate during simulations, the rij rij 4πε0 rij
outermost layer of plate atoms was fixed, while the remaining metal

2
H. Liu et al. Journal of Molecular Liquids 403 (2024) 124935

Fig. 2. Comparison of simulation results between Lennard-Jones model and Embedded-atom model.

The first term on the right-hand side of the equation represents the electric field strength in units of V/nm. For the sinusoidal electric field,
Lennard-Jones potential interaction between particles, while the second the field strength was set to 1 V/nm with an amplitude of 1 V/nm, and
term represents the coulomb potential interaction between charges. qi frequencies of 10 GHz, 30 GHz, and 50 GHz were chosen. For the uni­
and qj denote the point charges carried by the i-th and j-th particles, form electric field, the field strength was 1 V/nm. In the simulations, the
respectively, and rij represents the distance between the i-th and j-th particles motion was solved by the velocity-verlet algorithm with a time
particles. εij represents the depth of the potential energy well, and σij step of 1 fs. A spherical truncated distance for short-range forces was
represents the distance at which the Lennard-Jones potential energy taken as 10 Å. The long-range electrostatic interaction was solved by
equals zero between the particles. PPPM (particle–particle particle-mesh) method [28] with a relative
The parameters for the interaction potential between different par­ error of 10− 4. The temperature of plate was kept at 298 K by a Nose-
ticles were calculated using Eqs. (2) and (3): Hoover thermostat [29,30] during the water penetration in the nano­
σi + σj channel, and a run of 2 ns was made to ensure the water penetration in
σ ij = (2) the nanochannel.
2
√̅̅̅̅̅̅̅
εij = εi εj (3) 3. Results and discussion
The research object of this article is copper nanochannels, the
3.1. Effect of electric field characteristics on water penetration in metal-
interaction between oxygen atoms and the metal surface was signifi­
confined nanochannels
cantly greater than that between hydrogen atoms and the metal surface.
Therefore, the interaction between hydrogen atoms and the metal atoms
Fig. 3 shows the distribution of water molecules in a copper nano­
was neglected. The simulation parameters for the particles in the system
channel without an electric field. The results demonstrate that water
are shown in Table 1.
molecules in the nanochannel can be transported due to capillary forces
The main focus of this study was to investigate the influence of an
even in the absence of an external electric field, leading to an elevation
external electric field on the penetration of water molecules inside the
of water molecules at the channel wall height. In order to investigate the
nanochannel, using a uniform electric field and a sinusoidal electric field
influence of electric fields on water penetration characteristics in
as the external field forms.
nanochannels, this study incorporates different forms of electric fields in
The force exerted on nanoconfined water molecules by the electric
the x, y, and z directions within the Cu nanochannel, as depicted in the
field can be described as:
coordinate system of Fig. 1. The subsequent sections will provide a
F = q⋅E (4) detailed explanation of the impact of the electric field on the water
penetration inside the channel.
In the equation, q represents the charge carried by the particle in
The quantity of water content can intuitively represent the dynamic
units of elementary charge (e), and E represents the applied external
transportation of water in nanochannels, while the diffusion coefficient,
as an important physical parameter reflecting the extent of solid or gas
diffusion, is a crucial factor in studying the motion of water molecules in
Table 1
the channels. Therefore, in this section, the number of water molecules
Particle interaction parameters in simulation system.
entering the nanochannel and diffusion coefficient are used as
Atoms (i, j) σi,j (Å) εi,j (eV) q (e)
comparative indicators to analyze the effectiveness of electric field on
H 0.0000 0.0000 +0.4238 water penetration in metal nanochannels. The number and diffusion
O 3.1660 0.0068 − 0.8476 coefficient of water molecules inside the nanochannel were compared
Cu 2.3377 0.4093 0.0000
when the different electric fields were applied in the x, y, and z

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H. Liu et al.
Fig. 3. Microscopic evolution diagram of water under no electric field in
nanochannels.
directions, as shown in Fig. 4. The mean square displacement (MSD) of
water molecules was calculated by equation (5), and the diffusion co­
efficients was calculated from the slope of MSD, which serves as an
effective and operational parameter for assessing variations in water
motion under different electric fields.
〈 〉
MSD = |ri (t) − ri (0) |2 (5)
Without applying any external electric field, the simulation yielded a
total of 1994 water molecules within the nanochannel at the end, with a
transport rate of 29.8 × 10− 15 kg/s and an axial diffusion coefficient of
19.7 × 10− 2 Å2/ps. When a uniform electric field of 1 V/nm and a si­
nusoidal electric field with a frequency of 10 GHz were applied along the
x direction, the number of water molecules decreased to 198 and 1193,
respectively. The transport rates were measured at 3.0 × 10− 15 kg/s and
17.8 × 10− 15 kg/s, while the axial diffusion coefficients were 2.1 × 10− 2
Å2/ps and 8.1 × 10− 2 Å2/ps, respectively. Compared to the condition
without an electric field, the transport rates and axial diffusion co­
efficients decreased by 90.1 % and 89.6 %, respectively, when a uniform
electric field was applied, and by 40.2 % and 59.2 %, respectively, with a
sinusoidal electric field. Thus, both a uniform and sinusoidal electric
field applied along the x direction exhibited inhibitory effects on the
transport of confined water within the nanochannel, with the uniform
electric field displaying a greater inhibitory effect than the sinusoidal
electric field.
Applying a uniform electric field of 1 V/nm and a sinusoidal electric
field with a frequency of 10 GHz along the y direction resulted in 2099
and 2153 water molecules, respectively, with transport rates of 31.4 ×
10− 15 kg/s and 32.2 × 10− 15 kg/s. The axial diffusion coefficients were
measured at 23.5 × 10− 2 Å2/ps and 23.9 × 10− 2 Å2/ps, respectively.
Compared to the condition without an electric field, the transport rates
increased by 8.0 % and 10.8 %, while the axial diffusion coefficients
increased by 19.0 % and 21.3 %, respectively.
Similarly, applying a uniform electric field of 1 V/nm and a sinu­
soidal electric field with a frequency of 10 GHz along the z direction
resulted in 2212 and 2811 water molecules, respectively, with transport
rates of 33.1 × 10− 15 kg/s and 42.0 × 10− 15 kg/s. The axial diffusion
coefficients were measured at 24.9 × 10− 2 Å2/ps and 47.8 × 10− 2 Å2/ps,
respectively. Compared to the condition without an electric field, the
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Journal of Molecular Liquids 403 (2024) 124935
transport rates increased by 13.8 % and 44.6 %, while the axial diffusion
coefficients increased by 26.2 % and 142.3 %, respectively.
When a uniform electric field and a sinusoidal electric field with a
frequency of 10 GHz were applied along the z direction, the transport
rates of the water molecules within the channel increased by 101.7 %
and 85.4 % compared to the x direction, and by 33.9 % and 30.6 %
compared to the y direction, while the axial diffusion coefficients
increased by 111.4 % and 493.2 % compared to the x direction, and by
6.0 % and 99.8 % compared to the y direction. Since water molecules are
polar, applying a sinusoidal electric field along the y and z directions
results in periodic changes in the electric field force experienced by the
water molecules, intensifying their movement and increasing the axial
diffusion coefficients. Therefore, applying an external electric field
along the y and z directions promotes the penetration behavior of
confined water within the channels, with the promotion effect of a si­
nusoidal electric field being greater than that of a uniform electric field.
The above results demonstrate that a sinusoidal electric field is more
favorable for water penetration within the channels, and the frequency,
as an important characteristic of the sinusoidal electric field, also has an
impact on the diffusion and penetration of water within the channels.
Fig. 5 presents the variation curves of the number of water molecules
and diffusion coefficients within the nanochannels when different fre­
quencies of sinusoidal electric fields are applied along the x, y, and z
directions.
In the x direction, applying a sinusoidal electric field with a fre­
quency of 10 GHz resulted in 1193 water molecules within the channel,
with a transport rate of 17.8 × 10− 15 kg/s and an axial diffusion coef­
ficient of 8.1 × 10− 2 Å2/ps. With sinusoidal electric fields of 30 GHz and
50 GHz, the number of water molecules inside the channel increased to
1937 and 2608, respectively, with transport rates of 29.0 × 10− 15 kg/s
and 39.0 × 10− 15 kg/s, and axial diffusion coefficients of 22.8 × 10− 2
Å2/ps and 38.7 × 10− 2 Å2/ps respectively. Compared to the 10 GHz
sinusoidal electric field, the transport rates increased by 62.4 % and
118.6 %, while the axial diffusion coefficients increased by 183.4 % and
380.0 %, respectively.
In the y direction, applying a sinusoidal electric field resulted in
2153, 2321, and 2504 water molecules, with transport rates of 32.2 ×
10− 15 kg/s, 34.7 × 10− 15 kg/s, and 37.4 × 10− 15 kg/s, respectively, and
axial diffusion coefficients of 23.9 × 10− 2 Å2/ps, 28.6 × 10− 2 Å2/ps, and
35.1 × 10− 2 Å2/ps, respectively. Compared to the 10 GHz sinusoidal
electric field, the transport rates increased by 7.8 % and 16.3 %, while
the diffusion coefficients increased by 19.6 % and 46.5 %, respectively.
In the z direction, the transport rates were 43.1 × 10− 15 kg/s, 67.2 ×
10− 15 kg/s, and 88.7 × 10− 15 kg/s, with axial diffusion coefficients of
47.8 × 10− 2 Å2/ps, 61.8 × 10− 2 Å2/ps, and 69.0 × 10− 2 Å2/ps,
respectively. Compared to the 10 GHz sinusoidal electric field, the
transport rates increased by 56.0 % and 105.8 %, while the diffusion
coefficients increased by 29.3 % and 44.3 %, respectively. Compared to
the condition without an electric field, the maximum increase in trans­
port rate was 197.5 %, and the maximum increase in diffusion coeffi­
cient was 249.7 %.
In summary, applying sinusoidal electric fields of different fre­
quencies along the x direction can either inhibit or enhance water
penetration. Furthermore, applying a high-frequency sinusoidal electric
field along the z direction exerts a stronger electric field force on the
water molecules, leading to more vigorous movement and a rapid in­
crease in the axial diffusion coefficient. When the axial diffusion coef­
ficient reaches its peak, the intermolecular forces between water
molecules become greater than the attraction exerted by the channel
walls, enhancing the confinement effect and restricting penetration,
subsequently causing a decrease in the axial diffusion coefficient. The
metal plates will act as a Faraday cage, causing the electric field within
the metal plates to essentially disappear. The electric field can be
introduced by electrifying the metal plates in practical application.
H. Liu et al. Journal of Molecular Liquids 403 (2024) 124935

Fig. 4. Variation curves of water molecule number and diffusion coefficient in nanochannels with different forms of electric fields.

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H. Liu et al. Journal of Molecular Liquids 403 (2024) 124935

Fig. 5. Influence of frequency on water molecule number and diffusion coefficient.

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H. Liu et al. Journal of Molecular Liquids 403 (2024) 124935

3.2. Effect of electric field on water temperature inside the channel

Under the influence of the sinusoidal electric field, the rotational

kinetic energy of water molecules changed, consequently resulting in a
temperature rise, which will impact the penetration characteristics.
Fig. 6 shows the variation of temperature with time for water
confined within the nano-channel under different forms of electric fields
in the x, y, and z directions. For the case without an electric field, the
simulation concludes with a temperature of 298.16 K. When a uniform
electric field of 1 V/nm is applied in the x-direction, along with sinu­
soidal electric fields of 10 GHz, 30 GHz, and 50 GHz, the temperatures of
the confined water are 298.18 K, 299.51 K, 301 K, and 305.42 K,
respectively. Compared to the case without an electric field, this corre­
sponds to an increase of 0 %, 0.5 %, 1.0 %, and 2.4 %. Similarly, when
the electric fields are applied in the y-direction, the temperatures are
298.98 K, 326.11 K, 386.67 K, and 437.59 K, resulting in an increase of
0.3 %, 9.4 %, 29.7 %, and 46.8 %, respectively. In the z-direction, with
the application of a 1 V/nm uniform electric field and sinusoidal electric
fields of 10 GHz, 30 GHz, and 50 GHz, the temperatures are 300.23 K,
327.31 K, 387 K, and 437.91 K, resulting in an increase of 0.7 %, 9.8 %,
29.8 %, and 46.9 %, respectively, compared to the case without an
electric field. It can be observed that when sinusoidal electric fields are
applied in the y and z directions, the temperature increase is more sig­
nificant. Specifically, in the case of a sinusoidal electric field being
applied in the z-direction, the temperature increment is slightly higher
than that in the y-direction.
In addition, shear viscosity and diffusion coefficient are mainly
related to temperature and the effect of metal wall on water molecules,
in which temperature is the main factor. Combined with the results in
Figs. 4–6, it can be seen that when an alternating electric field is applied
in the x axis direction, the temperature of confined water is significantly
lower than that applied in the y and z axis directions, so the shear vis­
cosity and diffusion coefficient are lower. When an alternating electric
field is applied in the y axis and the z axis, the temperature of confined
water corresponding to the two working conditions is basically the
same, but there is no effect of metal atoms on water molecules in the z
axis direction. Therefore, the diffusion coefficient is much higher than
that in the y axis direction. When the alternating electric field is applied
in the y axis direction, water molecules will rotate under the action of
the alternating electric field, which is limited by the wall of the metal
channel. At this time, the shear viscosity and diffusion coefficient are
lower than the z direction when the electric field is applied.

3.3. Effect of electric field forms on the shear viscosity of water

Viscosity is the resistance exhibited by a fluid during its flow process.

In this study, the shear viscosity of water confined at the nanoscale is
calculated using the Green-Kubo formula [31]:
∫∞
V 〈 〉
ηij = pij (0)pij (t) dt (6)
kB T 0
Here, V represents volume (m3), T represents temperature (K), kB
represents the Boltzmann constant (kB = 1.4 × 10− 23 J/K), and pij(0) and
pij(t) represent the nondiagonal components of the stress tensor at time
0 and t, respectively.
Fig. 7 illustrates the shear viscosity of nanoscale confined water in
channels subjected to different electric field orientations in the x, y, and
z directions. Under the condition of no electric field, the shear viscosity
of confined water is 7.3 × 10− 4 Pa.s. When a uniform electric field is
applied in the x direction, the shear viscosity increases by 30.1 %. For
sinusoidal electric fields with frequencies of 10 GHz, 30 GHz, and 50
Fig. 6. Temperature variation of water molecules in nanochannels with
GHz, the shear viscosities are 7.4 × 10− 4 Pa.s, 6.4 × 10− 4 Pa.s, and 6.0
different forms of electric fields over time.
× 10− 4 Pa.s, respectively. Compared to the case without an electric field,
the shear viscosities are relatively close. However, with increasing fre­
quency, the shear viscosity shows a decreasing trend. The shear vis­
cosities decrease by 14.4 % and 19.3 % compared to the shear viscosity

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H. Liu et al. Journal of Molecular Liquids 403 (2024) 124935

Fig. 7. Shear viscosity of water in Cu nanochannels under different electric fields.

under a 10 GHz sinusoidal electric field. It can be observed that applying
a uniform electric field in the x direction effectively achieves suppres­
sion, whereas the effect of the electric field on water penetration de­
pends on the electric field frequency when applying a sinusoidal electric
field.
When a uniform electric field is applied in the y direction, the shear
viscosity is 4.6 × 10− 4 Pa.s, which is a 36.9 % decrease compared to the
case without an electric field. For sinusoidal electric fields with fre­
quencies of 10 GHz, 30 GHz, and 50 GHz, the shear viscosities are 3.2 ×
10− 4 Pa.s, 1.8 × 10− 4 Pa.s, and 1.7 × 10− 4 Pa.s, respectively. Compared
to the case without an electric field, the shear viscosities decrease by
56.8 %, 75.0 %, and 76.9 %, respectively.
When a uniform electric field is applied in the z direction, the shear
viscosity is 7.3 × 10− 4 Pa.s, which is a 42.1 % decrease compared to the
case without an electric field. For sinusoidal electric fields with fre­
quencies of 10 GHz, 30 GHz, and 50 GHz, the shear viscosities are 4.9 ×
10− 4 Pa.s, 2.8 × 10− 4 Pa.s, and 2.1 × 10− 4 Pa.s, respectively. Compared
to the case without an electric field, the shear viscosities decrease by

Fig. 8. Number of hydrogen bonds in water molecules within Cu nanochannels.

8
H. Liu et al.
32.8 %, 61.6 %, and 72.0 %, respectively.
3.4. Effect of electric field direction on hydrogen bonding inside
nanochannels
Hydrogen bonding is defined as a strong attraction between a
hydrogen atom in a molecule or molecular fragment (X-H) and another
atom or group of atoms, mainly due to electrostatic forces. Water mol­
ecules exhibit strong hydrogen bonding between them, which enhances
the cohesion between water molecules. A lower number of hydrogen
bonds is advantageous for the penetration of water molecules in nano­
channels. The criteria for determining hydrogen bonds [32] are: (1) the
distance between oxygen atoms of two water molecules should be less
than 0.35 nm, and (2) the angle between the hydrogen atom on the
donor and the oxygen atom on the acceptor involved in the hydrogen
bond should be less than 30◦ .
Fig. 8 depicts the number of hydrogen bonds between water mole­
cules inside a nanochannel under different electric fields applied in the
x, y, and z directions. Under no electric field condition, the number of
hydrogen bonds in confined water is 3871. When a uniform electric field
is applied in the x direction and a sinusoidal electric field with fre­
quencies of 10 GHz, 30 GHz, and 50 GHz is applied, the number of
hydrogen bonds in confined water becomes 3878, 3876, 3855, and
3864, respectively. Compared to the no-electric-field condition, the
growth rates are 0.18 %, 0.13 %, − 0.04 %, and − 0.02 %, respectively.
When different electric field configurations are applied in the x di­
rection, the number of hydrogen bonds in confined water shows an
increasing trend, consistent with the variation in the number of water
molecules inside the nanochannel shown in Fig. 4. The increase in
hydrogen bonds correlates with the increase in shear viscosity,
explaining why the transport rate of confined nanowater is lower under
a uniform electric field and a 10 GHz sinusoidal electric field in the x
direction. However, when the frequency exceeds 30 GHz, the transport
rate of confined nanowater becomes higher than that in the no-electric-
field condition. This indicates that a uniform electric field applied in the
x direction can significantly inhibit water penetration, while a sinusoi­
dal electric field allows for fine-tuning of the penetration.
When a uniform electric field and sinusoidal electric fields with
frequencies of 10 GHz, 30 GHz, and 50 GHz are applied in the y direc­
tion, the number of hydrogen bonds in confined water becomes 3566,
3549, 3125, and 2802, respectively. Compared to the no-electric-field
condition, the growth rates are − 7.9 %, − 8.3 %, − 19.3 %, and − 27.6
%, respectively.
Similarly, in the z direction, when a uniform electric field and si­
nusoidal electric fields with frequencies of 10 GHz, 30 GHz, and 50 GHz
are applied, the number of hydrogen bonds in confined water becomes
3541, 3571, 3052, and 2811, respectively. Compared to the no-electric-
field condition, the growth rates are − 8.5 %, − 7.8 %, − 21.2 %, and
− 27.4 %, respectively.
3.5. Effect of electric field direction on water-water radial distribution
functions
In the multi-particle system, the radial distribution function is
commonly used to reflect the microstructure and physical properties of
the particles in the system. The radial distribution function (RDF) rep­
resents a central particle in the system as the center, and r is a function of
the probability of other particles within the radius distance. The
expression is shown in Eq. (7):
〈 〉
∑ points. In order to better display the continuous trend of these discrete
Ni
V nkj (r)
gij (r) = (7)
Ni Nj k
4πr2 Δr
where n (r) is the number of particles found from r to r + Δr, and N is the
number of particles.
Fig. 9 shows the O–O radial distribution function and O–H radial
9
Journal of Molecular Liquids 403 (2024) 124935
distribution function of water molecules in the nanochannels with
different forms of electric fields applied in x, y and z directions. The
radial distribution function after applying different forms of electric
field in the x direction is shown in Fig. 9(a) and (d). The peak position of
O-O radial distribution function does not change, and the peak value
shows a downward trend, indicating that the limitation of water mole­
cules in the channel is reduced, the distribution is more random, and the
order is reduced. The peak value of O–H radial distribution function in
non-electric field condition is close to that in uniform electric field
condition, but the peak position in non-electric field condition is larger
than that in uniform electric field condition, indicating that the aggre­
gation density of the O–H bond decreases and the hydrogen bond
interaction decreases. With the application of uniform electric field and
sinusoidal electric field, the shear viscosity of water molecules in the
nanochannel increases and the flow resistance increases, so that the
number of water molecules in the nanochannel is lower than that
without electric field. The radial distribution function after applying
different forms of electric field in the y direction is shown in Fig. 9(b)
and (e). The results show that the shear viscosity, the number of
hydrogen bonds and the peak value of radial distribution function all
show a downward trend, which is consistent with the change trend of
the number of water molecules in the nanochannel. The radial distri­
bution function after applying different forms of electric field in z di­
rection is shown in Fig. 9(c) and (f). The results show that the peak
position of radial distribution function is unchanged, the peak value is
slightly larger than that without electric field, and the hydrogen bonding
interaction increases, but the decrease of shear viscosity leads to the
decrease of flow resistance of nano-confined water and the increase of
the number of water molecules in the channel. From the point of view of
temperature, the radial distribution functions of water molecules O–O
and O–H decrease with the increase of temperature, indicating that the
motion state of water molecules in the system changes with the change
of temperature. The increase of temperature accelerates the movement
speed of water molecules in the channel, weakens the confinement effect
and decreases the order.
3.6. Effect of electric field forms on dipole moments
Water molecules, as polar molecules, experience changes in their
motion and orientation when subjected to an additional electric field
force. To investigate the penetration mechanism of water confined in
nanochannels under different electric field conditions, the statistical
distribution of dipole orientations of water molecules within the chan­
nels is studied. The angle between the dipole moment direction of water
molecules and the axial direction of the channel is defined as the di­
rection angle of the dipole moment [33]. The probability of dipole
orientation is calculated using Eq. (8):
∑n
N mα
P(α) = ∑m=1n (8)
m=1 Nm
where Nmα represents the number of water molecules with a dipole
moment direction angle of α at the m-th second, and Nm is the total
number of water molecules at the m-th second.
Fig. 10 shows the distribution of dipole orientations of water mole­
cules in the nanochannel from 0.4 ns to 0.45 ns and from 0.45 ns to 0.5
ns after applying different electric fields in the z-direction. In the bar
chart, the sum of the corresponding dipole orientation probabilities
within 10◦ of the direction Angle is used for statistics. However, the
result of the direction Angle within 10◦ contains many discrete data
data, the Gaussian distribution function is used for fitting to represent
the overall trend of dipole orientation, as shown in the continuous curve
in the figure. The results indicate that, under the no electric field con­
dition, the dipole orientations at different time points do not change
with time. The cosine values of dipole angles of water molecules exhibit
H. Liu et al. Journal of Molecular Liquids 403 (2024) 124935

Fig. 9. Radial distribution function curve of water molecules in nanochannels with different forms of electric field.

10
H. Liu et al. Journal of Molecular Liquids 403 (2024) 124935

Fig. 11. Distribution of water molecule dipole orientation under different

Fig. 10. Distribution of water molecule dipole orientation under different
frequencies of sinusoidal electric fields.
forms of electric fields.

decreasing trend in the direction angle after the flip.

symmetry around “0″, indicating a tendency for dipole directions to be
oriented towards 90◦ , accounting for approximately 6.0 % of the total
4. Conclusion
number of water molecules. Under the condition of a uniform electric
field of 1 V/nm, from 0.4 ns to 0.45 ns and from 0.45 ns to 0.5 ns, the
The present study provides a detailed analysis of the penetration
dipole orientations of water molecules tend to be oriented towards 45◦ ,
characteristics of water molecules in metal nanochannels under the in­
accounting for approximately 38.0 % of the total number of water
fluence of an electric field at a microscopic level. It investigates the ef­
molecules. This indicates that the dipole orientations do not change with
fects of different forms of electric fields on water transport rate, axial
time under the application of a uniform electric field. For a sinusoidal
diffusion coefficient, dipole orientation, and system temperature change
electric field with a frequency of 10 GHz, at 0.4–0.45 ns, the dipole
within the channels. The study aims to reveal the mechanisms of water
orientations of water molecules tend to be oriented towards 60◦ , ac­
penetration in the channels under the influence of an electric field,
counting for approximately 18.0 % of the total number of water mole­
laying the foundation for further advancements in electric field-
cules. At 0.45–0.5 ns, the dipole orientations tend to be oriented towards
controlled water penetration. The key findings of this research are as
120◦ , accounting for approximately 18.0 % of the total number of water
follows:
molecules. It can be observed that the dipole orientations of water
molecules change with time under the application of a sinusoidal elec­
(1) When there is no electric field or a uniform electric field is
tric field. After 1 ns of applying the sinusoidal electric field, the direction
applied, the dipole orientation does not change with time; After
angle undergoes a flip. Due to the polarity of water molecules, they
applying a sinusoidal electric field for a period of time, the azi­
rearrange their orientations under the influence of the electric field
muth angle of the dipole moment flips, increasing the frequency
force, thereby enhancing the penetration behavior of water molecules in
of the sinusoidal electric field, and the peak value of the dipole
the nanochannel. Similar distributions of dipole orientation probabili­
moment gradually decreases, and the included angle in the di­
ties are obtained when different electric field forms are applied in the x
rection after flipping shows a downward trend.
and y directions as in the z direction.
(2) Applying a uniform electric field in the x, y, and z directions
To further analyze the effect of a sinusoidal electric field on the
within the nanochannel results in water transport rates of 3.0 ×
dipole orientations of water molecules, the distribution of dipole ori­
10− 15 kg/s, 31.4 × 10− 15 kg/s, and 33.1 × 10− 15 kg/s, respec­
entations under sinusoidal electric fields with frequencies of 10 GHz, 30
tively. In comparison to the no electric field condition, a uniform
GHz, and 50 GHz is statistically analyzed (electric field applied in the z
electric field applied in the x direction inhibits water penetration
direction), as shown in Fig. 11. The results show that, under a 10 GHz
in the confined nanochannel. However, applying a uniform
sinusoidal electric field, at 0.4–0.45 ns, the dipole orientations of water
electric field in the y and z directions leads to an increase in
molecules tend to be oriented towards 60◦ , accounting for approxi­
temperature, axial diffusion coefficient, transport velocity, and
mately 18.0 % of the total number of water molecules. At 0.45–0.5 ns,
transport efficiency of water within the channel while decreasing
the dipole orientations tend to be oriented towards 120◦ , accounting for
shear viscosity and the number of hydrogen bonds.
approximately 18.0 % of the total number of water molecules. Under a
(3) When a sinusoidal electric field is applied in the y and z directions
30 GHz sinusoidal electric field, at 0.4–0.45 ns, the dipole orientations
within the nanochannel, the water penetration is significantly
tend to be oriented towards 60◦ , accounting for approximately 16.0 % of
enhanced. The maximum transport rate of water in the confined
the total number of water molecules. At 0.45–0.5 ns, the dipole orien­
nanochannel reaches 88.7 × 10− 15 kg/s, with a maximum axial
tations tend to be oriented towards 120◦ , accounting for approximately
diffusion coefficient of 69.0 × 10− 2 Å2/ps. Compared to the no
16.0 % of the total number of water molecules. Under a 50 GHz sinu­
electric field condition, applying a 50 GHz sinusoidal electric
soidal electric field, at 0.4–0.45 ns, the dipole orientations tend to be
field in the z direction increases the water transport rate by 197.5
oriented towards 65◦ , accounting for approximately 15.0 % of the total
%, axial diffusion by 249.7 %, temperature by 46.9 %, while
number of water molecules. At 0.45–0.5 ns, the dipole orientations tend
decreasing shear viscosity by 72.0 % and the number of hydrogen
to be oriented towards 115◦ , accounting for approximately 15.0 % of the
bonds by 27.4 %.
total number of water molecules. The dipole orientations of water
molecules vary with the frequency of the sinusoidal electric field.
Increasing the frequency of the sinusoidal electric field results in a
gradual decrease in the peak value of the dipole moment and a

11
H. Liu et al.
CRediT authorship contribution statement
Haiting Liu: Methodology, Conceptualization. Jiewen Deng:
Writing – review & editing, Writing – original draft, Validation, Funding
acquisition, Formal analysis. Hanyou Cai: Software, Investigation.
Bingbing Wang: Resources, Project administration, Data curation.
Declaration of competing interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Data availability
Data will be made available on request.
Acknowledgement
This work is supported by Natural Science Foundation of Jilin
Province (20230101329JC)
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