RESEARCH ARTICLE
Rising Stars
A Nanoconfined Water–Ion Coordination Network for
Flexible Energy-Dissipation Devices
Yuan Gao,* Mingzhe Li, Chi Zhan, Haozhe Zhang, Mengtian Yin, Weiyi Lu,*
and Baoxing Xu*
Water–ion interaction in a nanoconfined environment that deeply constrains
spatial freedoms of local atomistic motion with unconventional coupling
mechanisms beyond that in a free, bulk state is essential to spark designs of a
broad spectrum of nanofluidic devices with unique properties and
functionalities. Here, it is reported that the interaction between ions and
water molecules in a hydrophobic nanopore forms a coordination network
with an interaction density that is nearly fourfold that of the bulk counterpart.
Such strong interaction facilitates the connectivity of the water–ion network
and is uncovered by corroborating the formation of ion clusters and the
reduction of particle dynamics. A liquid-nanopore energy-dissipation system
is designed and demonstrated in both molecular simulations and experiments
that the formed coordination network controls the outflow of confined
electrolytes along with a pressure reduction, capable of providing flexible
protection for personnel and devices and instrumentations against external
mechanical impact and attack.
Y. Gao
State Key Laboratory of Digital Manufacturing Equipment and Technology
Huazhong University of Science and Technology
Wuhan 430074, China
E-mail: yuan_gao@hust.edu.cn
Y. Gao, H. Zhang, M. Yin, B. Xu
Department of Mechanical and Aerospace Engineering
University of Virginia
Charlottesville, VA 22904, USA
E-mail: bx4c@virginia.edu
M. Li, C. Zhan, W. Lu
Department of Civil and Environmental Engineering
Michigan State University
East Lansing, MI 48824, USA
E-mail: wylu@egr.msu.edu
W. Lu
Department of Chemical Engineering and Materials Science
Michigan State University
East Lansing, MI 48824, USA
The ORCID identification number(s) for the author(s) of this article
can be found under https://doi.org/10.1002/adma.202303759
© 2023 The Authors. Advanced Materials published by Wiley-VCH
GmbH. This is an open access article under the terms of the Creative
Commons Attribution-NonCommercial-NoDerivs License, which permits
use and distribution in any medium, provided the original work is
properly cited, the use is non-commercial and no modifications or
adaptations are made.
DOI: 10.1002/adma.202303759
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1. Introduction
Confining water in nanoenvironments has
yielded a wide variety of unprecedented
properties beyond the free bulk phase.[1–5]
Particularly, with a sub-10 nm confinement
dimension approaching the molecular size,
the enormous surface-to-volume ratio sig-
nificantly promotes the interaction between
the confined water molecules and the solid
nanochannel,[6] substantially altering the
properties of water, for example, ultra-fast
transport properties,[7–11] extreme phase-
transition temperature,[12] anomalously low
dielectric constant,[13] and suppressed os-
cillation of surface energy.[14] Compared
with confined sole water molecules, intro-
ducing ions may alter the coordination of
water molecules,[15,16] leading to substan-
tially different structural and dynamic prop-
erties of confined water.[17,18] For example,
the reactivity of CO2 (aq) solutions can be
notably enhanced by the nanoconfinement with graphene and
stishovite (SiO2 ), which is correlated to mineral carbonation deep
in the Earth.[19] The presence of ions leads to an unexpectedly
severe metastable state of liquid outflow from a hydrophobic
nanopore.[20–22] Understanding the water–ion interactions and
the associated out-of-trend phenomena is the foundation for
exploring nanofluidics-based devices in salt desalination,[23–25]
sensing,[26–28] water disinfection,[29] and energy conversion.[30–33]
However, the perturbation effects of ions on the intermolecu-
lar structure of water in aqueous solutions remain controver-
sial so far regarding the effect of ions on the structure of hy-
drogen bonds (HBs). For example, atomistic simulations and
experiments show that the presence of ions will strengthen or
degrade the hydrogen-bonding networks and affect the struc-
tural, physical, and chemical properties,[34–36] according to which
they can be categorized as “structure makers” and “structure
breakers”.[37] Neutron diffraction experimental measurements
reveal that the effect on HBs is ion-specific.[38] By contrast, Ra-
man spectra and femtosecond mid-infrared pump-probe mea-
surements challenge this opinion that the effect of ions is ex-
tremely local (within the first solvation shell), and the free water
molecules retain bulk properties.[39,40]
Here, we report a water–ion coordination network comprising
water–water, water–ion, and ion–ion interactions in the lithium
chloride (LiCl) solution confined in a hydrophobic nanopore. Its
interaction intensity is a nearly fourfold bulk counterpart and is
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Figure 1. Water–ion coordination network subjected to nanoconfinement. a) Atomistic snapshot of LiCl aqueous solution confined in a hydrophobic
silica nanopore. Water molecules are not explicitly visualized. The hydrogen-bonding network is highlighted by the mesh. b) Distribution of solid–liquid
interaction energy density ESL with various LiCl weight percentages. c) Water–ion coordination network with various LiCl weight percentages. d) Number
fractions of HB (yellow), WI (blue), and II (navy) interactions (circles) and degree of connection DOC (stars) as functions of the LiCl weight percentage.
The DOC of the bulk electrolyte (hollow stars) is presented as a reference. The uncertainty is smaller than symbols. e,f) Connection density 𝜌c of each
type of interaction along the radial direction in confined water and 40% LiCl solution (symbols), accompanied by values obtained in bulk liquids at 300 K
and 1 atm (dashed lines). The shaded regions indicate the error.

strongly coupled with the interaction correlation time and the for-
mation of local ion clusters and bound water. Further results re-
veal that, unlike the localized effects in bulk liquids, the nanocon-
fined network globally suppresses the rotational and translational
dynamics of the particles. With both molecular dynamics simu-
lation and experiments, we have demonstrated that these coordi-
nation mechanisms can be utilized to design a reusable, flexible
liquid-nanopore energy-dissipation system. The formation of the
water–ion network effectively governs the outflow process of con-
fined liquid, attenuating the pressure level during the unloading
process of impact and henceforth alleviating the secondary dam-
age for the system’s reusability.
2. Results
2.1. Water–Ion Coordination Network in a Hydrophobic
Nanopore
Figure 1a presents an atomistic snapshot of LiCl aqueous solu-
tion confined in a hydrophobic silica nanopore with a length L
of 12.0 nm and a radius of r0 = 1.57 nm. The hydrogen bonding
network is visualized by lines and surface mesh, and the water
molecules are not explicitly shown. HBs are identified with ge-
ometric criteria described in the Experimental Section, and the
criteria are consistent in all MD simulations. The discontinu-
ous HB network suggests that the presence of Li+ and Cl− re-
sists the formation of HBs by separating water molecules. The
water–ion and ion–ion interactions, highlighted by the arrows,
can be indicated by the significant solvation shells in partial ra-
dial distribution functions (RDFs) presented in Figure S1 (Sup-
porting Information). Figure 1b compares the planar distribution
of the interaction energy between the solid nanopore and the con-
fined liquid ESL in solutions with different LiCl weight percent-
ages of 0 (water), 10%, 20%, and 40%, where negative and posi-
tive values represent cohesive and repulsive interactions, respec-
tively. The distributions are similar for various LiCl weight per-
centages, with the cohesive interaction more pronounced close to
the wall of the nanopore (black circles), which corresponds to the
solid–liquid interface layer with higher particle densities due to
the confinement effect (Figure S2, Supporting Information). The

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distribution is more random at a location further from the solid–
liquid interface. In addition, a higher LiCl weight percentage
promotes the overall solid–liquid interaction, as quantitatively
summarized by the solid–liquid interaction energy density 𝛾 SL in
Figure S3 (Supporting Information). These results show that the
ions contribute to the cohesion of confined liquid even though
they block the formation of the HB network. They also suggest
that using only the HB network is insufficient to reflect the inter-
action between confined liquid particles, different from that in a
free, bulk counterpart.[40]
The water–ion and ion–ion interactions are determined ac-
cording to the RDFs (Figure S1, Supporting Information, also see
Experimental Section) and expressed as imaginary connections
in complement to the HBs in Figure 1c. Similar to HBs, these
connections are more robust than non-bonded interactions, and
their breaks and reconstructions are strongly associated with the
thermodynamics of water molecules and ions. With a higher LiCl
weight percentage, the number of HBs (yellow) is reduced while
the quantities of water–ion (WI, blue) and ion–ion (II, navy) inter-
actions rise due to the solvation of ions.[41] Representative snap-
shots with different LiCl weight percentages support these results
(Figure S4, Supporting Information). Figure 1d further charac-
terizes the coordination network with the fraction of each type
of connection nc (circles, left vertical axis). The network mainly
contains WI interactions for wt% > 20, and the II interactions oc-
cupy less than 10% of all interactions. Given the opposite trend
of the increase in the numbers of WI and II and the reduction in
HBs with a higher population of ions, the degree of connection,
DOC = (NHB + NWI + NII )∕(0.5N(N − 1)), is defined to quantify
the overall connectivity in the confined liquid and plotted as stars
in Figure 1d (right vertical settings). In the definition NHB , NWI ,
and NII represents the total number of HB, WI, II interactions,
and the denominator 0.5N(N − 1) is the maximum number of
interactions in a system with N particles. The DOC in confined
liquid (solid stars) is ≈1.25 times that in the bulk counterpart at
300 K and 1 atm due to the confinement effect. Further calcu-
lations suggest that the water–ion coordination network can be
observed with various confinement radii r0 and types of cations.
A larger r0 and ionic radius of the cation can reduce the value of
DOC (Figure S5, Supporting Information). In addition, a higher
confinement temperature T can suppress DOC, as demonstrated
in Figure S6 (Supporting Information).
Figure 1e,f demonstrates the radial distribution of the connec-
tion density 𝜌c of HB, WI, and II in the confined water and 40%
LiCl solution (symbols), accompanied by the 𝜌c values in bulk
water and solution (dashed lines). For water, the confinement ef-
fect promotes the formation of HBs mainly in the interface layer,
where the particle density is higher (Figure S2, Supporting In-
formation), as suggested by the peak at r/r0 ≈ 0.65 that notably
surpasses the dashed line. In the presence of ions (Figure 1f),
the confinement effect on HBs is still more pronounced in the
interface layer. However, the confinement effect largely facili-
tates the WI formation outside the interface layer, promoting
𝜌c by several times. Coordination analyses indicate that this ob-
servation is correlated to the larger ionic clusters at r/r0 < 0.4
(Figure S7, Supporting Information), which possess greater sol-
vation shells.[42] The same observation is obtained with various
LiCl weight percentages, as shown in (Figure S8, Supporting
Information).
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2.2. Cohesion and Dynamics in the Water–Ion Network
Figure 2a exhibits the interaction energy decoupling analyses on
the water–ion network, where negative values represent cohe-
sive interactions (see Experimental Section). With an increased
LiCl weight percentage, the water–water interaction energy de-
clines while the water–ion and ion–ion interaction energy is el-
evated, consistent with the evolution of interaction fractions nc
in Figure 1d. Consequently, the overall interaction energy is pro-
moted, suggesting that the introduction of ions enhances the co-
hesion of the confined solution, which agrees well with the in-
creasing overall degree of connection (Figure 1d). The stronger
cohesion due to a larger population of ions leads to prolonged cor-
relation time 𝜏 c for each type of interaction, as demonstrated by
Figure 2b. The correlation time was determined via the autocorre-
lation function S(𝜏) (inset of Figure 2b, also see Experimental Sec-
tion), and a more rapid reduction in S(𝜏) corresponds to a shorter
𝜏 c . More autocorrelation functions are presented in Figure S9
(Supporting Information). Apparently, 𝜏 c values of ion–ion and
water–ion connections are higher than water–water connections
dominated by HBs, reflecting stronger interaction strengths. The
𝜏 c of Li+ –H2 O is longer than that of Cl− –H2 O due to higher hy-
dration energy.[43] Extensive calculations suggest that an elevated
temperature can reduce 𝜏 c (Figure S10, Supporting Information).
The comparison between the confined liquid (circles) and the
bulk counterpart (squares) suggests that the confinement effect
mainly promote 𝜏 c of WI and HB. Such an effect is more pro-
nounced with a higher ion population. Moreover, 𝜏 c of HB, WI,
and II interactions negatively depends on the confinement ra-
dius r0 and the ionic radius of the cation, as demonstrated in
Figure S11 (Supporting Information).
The extended correlation time for WI and II interactions by
a higher LiCl weight percentage is associated with the ion clus-
ters, as illustrated in Figure 2c. The cluster with a larger size
(more ionic members) contributes more to both WI and II in-
teractions, and the interaction energy of a cluster with a specific
size is independent of the LiCl weight percentage. The formation
of clusters and enhanced ion–ion correlation agree well with pre-
vious experimental studies.[44,45] However, a higher weight per-
centage increases the population of ionic pairs or clusters, as pre-
sented in Figure 2d, facilitating the cohesion of the network. To
understand the enhanced HB correlation time by the presence of
ions, Figure 2e,f compares the potential of mean force (PMF, see
Experimental Section) with respect to intermolecular geometric
properties, namely the molecular separation rOO and pair angle
𝜃 OOH (the atomistic model in Figure 2e), in confined water and
LiCl solution. In both cases, a notable potential valley is located
on the bottom-left of the graph, which corresponds to HBs. Two
PMF barriers on the top and right of the HB region respectively
represent the rotational and translational dynamics needed to de-
stroy a hydrogen bond in the system. In the presence of ions,
the saddle region becomes narrower, suggesting promoted HB
strengths. More PMF contours are presented in Figure S12 (Sup-
porting Information). A higher temperature can expand the sad-
dle region and decrease the PMF potential valley, reducing the
strength of HBs (Figure S12 Supporting Information).
The correlation time of interactions in the water–ion network
is related to the dynamics of the particles. Figure 3a illustrates
the relationship between the rotational correlation time 𝜏 rot of
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Figure 2. Interaction energy and correlation time of connections in the water–ion network. a) Overall (hollow stars) and decoupled interaction energy of
HB (yellow), WI (blue), and II (navy) interactions (circles) in the water–ion network as functions of the LiCl weight percentage. Shaded regions indicate
uncertainties. b) Correlation time 𝜏 c of interactions as functions of the LiCl weight percentage. The results of bulk water and electrolyte are presented
for reference. c) Water–ion and ion–ion interaction energies contributed by ions as a function of the cluster size. d) Probabilities of ions that participate
in clusters of various sizes. e,f) Potential of mean force with respect to the molecular separation rOO and pair angle 𝜃 OOH in confined water and 40 wt%
LiCl solution.

water molecules (hollow circles, see Experimental Section) and
the LiCl weight percentage, which was obtained with the rota-
tional correlation functions (Figure S13, Supporting Informa-
tion). A higher weight percentage suppresses the rotational dy-
namics (longer 𝜏 rot ), which corresponds well to the extended 𝜏 c of
HBs (Figure 2d). The mechanism can be understood by catego-
rizing water molecules into bound (participate in an ion solvation
shell) and free water molecules (not participate in any solvation
shells). The 𝜏 rot of bound water molecules exhibits a stronger pos-
itive dependence on the weight percentage than the free water. In
addition, a higher population of ions, ionic pairs, and clusters lifts
the portion of bound waters (squares), and the overall rotational
dynamics is dominated by bound water molecules at high LiCl
weight percentages.
To investigate the translational dynamics of water, Figure 3b
presents the effect of LiCl weight percentage on the diffusion co-
efficient in the axial (z-) direction, Dz , of water molecules, de-
termined by the mean square displacement (Figure S14, Sup-
porting Information). The diffusion of water molecules is also
restricted by the ions, stabilizing the water–water connections.
Similar to rotational dynamics, translational dynamics is domi-
nated by bound water molecules with high LiCl weight percent-
ages, although the difference between bound and free molecules
is not significant. Figure 3c demonstrates that the Dz of ions also
declines with a higher ion population. The decreasing trend of
Dz can be partially understood by the negative dependence on
the cluster size, as shown in Figure 3d. More calculations illus-
trate that a higher temperature promotes both the rotational and
translational dynamics of the particles (Figure S15, Supporting
Information).
2.3. Outflow Control of Confined Solution by Water–Ion Network
Immersing a hydrophobic nanopore in a liquid environment
can form an energy-dissipation system (Figure S15, Supporting
Information), which relies on the infiltration–outflow process
to attenuate external mechanical impact.[46] In this section, we
demonstrate that the water–ion interaction mechanisms can be
used to suppress the electrolyte outflow. Owing to the hydropho-
bic nature of the nanopore, no water molecules or ions can spon-
taneously infiltrate the nanopore. An external pressure loading
can be exerted by applying a quasistatic displacement-controlled
loading on the piston to compress the system, as illustrated by
Figure 4a. Once the pressure reaches the infiltration pressure
Pin , the capillary resistance of the hydrophobic nanopore is over-
come, and substantial intrusion occurs. In the current study, all
Pin values were taken as the mean pressure value of the linear
part in the P –ΔV/V0 curve upon loading, where V0 is the ini-
tial volume of the system. A higher ion population promotes the

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Figure 3. Dynamics of confined water molecules and ions. a) Rotational correlation time 𝜏 c (left vertical axis) and the portion of bound water (right
vertical axis) as functions of the LiCl weight percentage in the confined solution. b,c) Axial diffusion coefficient Dz of water molecules and ions as a
function of the weight percentage. d) Dz of ions in various cluster sizes. The shaded region represents the uncertainty. The uncertainty is smaller than
symbols when not presented.
infiltration pressure Pin , supported by more detailed calculations
(Figure S16, Supporting Information). At the end of the curve
plateau, the liquid completely infiltrates the nanopore and forms
the water–ion network discussed in previous sections, and the
system becomes incompressible. Overloading the system will
cause a rapid increase in pressure. It should be noted that the
concentration of ions confined in the nanopore is reduced by
less than 10% due to the accumulation effects at both ends of
the nanopore (Figure S17, Supporting Information).
Quasistatic unloading is conducted by moving the piston in
the opposite direction. In the beginning, the unloading P–ΔV/V0
curves coincide with the loading histories before the system re-
covers from the overloaded stage. The outflow process is initiated
when ΔV/V0 drops below the volume leading to the complete
infiltration, for example, ΔV/V0 = 0.08 for water. Meanwhile,
the P–ΔV/V0 evolution starts to deviate from the loading curve.
The pressure drops below Pin , suggesting the internal cohesion
of the liquid particles is acting against the unloading. According
to the pressure balance, the equivalent “stretch loading” exerted
on the confined liquid is the difference between the infiltration
pressure and the real-time pressure, highlighted in Figure 4b
(symbols). We also track the number of liquid particles inside the
nanopore Nin (curves) during the outflow process, and the result
shows that the liquid cohesion is resisting the outflow, suggested
by a slow reduction in Nin for both water and 26 wt% LiCl solu-
tion (stage 1). Nevertheless, the mild outflow degrades the water–
ion network, which can be visualized in Figure 4c, where the
solid-like necking behavior is observed for both types of liquid.
Further unloading breaks down the network and the cohesion of
the liquid, removing the resistance to outflow. Correspondingly,
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the P–ΔV/V0 relationship starts to return to the loading curve in
Figure 4a, and significant reductions in both Nin and the pressure
difference are observed in Figure 4b (stage II). The bi-stage vari-
ation in the pressure difference Pin − P during the unloading is
observed for various LiCl weight percentages and temperatures
(Figure S18, Supporting Information). The slower outflow rate of
the LiCl solution leads to ≈900 residual particles at the end of the
unloading (ΔV/V0 = 0), suggesting an incomplete outflow.
As discussed above, a higher population of ions and a lower
temperature enhance the connectivity and correlation times of
connections of the network, which lead to a slower outflow rate.
To further highlight this fact, Figure 4d,e compares the evolution
of the confined particle number 𝜌N and connection densities 𝜌C
of water and 26 wt% LiCl solution during the outflow. Although
the high intensities of 𝜌N locate in the solid–liquid interaction
layer for both water and LiCl solution, the water–ion interactions
(Figure 1f) in the solution significantly strengthen the network
in a larger volume. Consequently, the outflow can be reduced by
the introduction of ions. As presented in Figure S19 (Support-
ing Information), a higher LiCl weight percentage can reduce
the outflow rate and extend the outflow process. The degrada-
tion of the water–ion network is more pronounced at higher r/r0
due to the significant surface stress at the solid–liquid interface
(Figure S20, Supporting Information). More detailed analyses
demonstrate that the fraction of connections does not vary during
the outflow (Figure S21, Supporting Information).
The bi-stage outflow process can be characterized by two fea-
tures: a constant outflow rate during stage 1, R1 , and the de-
lay time for the substantial outflow on stage 2, t2 (Figure S22,
Supporting Information). According to Figure 4f, a general
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Figure 4. Outflow control of liquid in hydrophobic nanopores by the water–ion network. a) External pressure loading P on the liquid–hydrophobic
nanopore system as a function of the normalized volume change ΔV/V0 , where V0 is the initial volume of the system. The liquid can be either water or
LiCl solution. b) Number of confined particles Nin (curves) and the pressure difference between the infiltration pressure and unloading pressure Pin –P
symbols) as functions of the system volume change ΔV/V0 during the outflow process. c) Representative snapshots of water–ion networks of water (I
and II) and LiCl solution (III and IV) during the outflow process. d,e) Distributions of the confined particle density 𝜌N and connection density 𝜌C in water
and LiCl solution during the outflow process. f) General relationship between R1 and PRR. g) General relationship between t2 and MPD. Shaded regions
near curves indicate uncertainty.

relationship can be found between R1 and the pressure reduction
rate (PRR), defined as the negative slope of the P–ΔV/V0 curve
during stage 1 of outflow, as marked in Figure 4a. A higher PRR
reflects the stronger cohesion of the water–ion network, which
limits the dynamics of particles and hinders the outflow. The re-
lationship includes the outflow with various LiCl weight percent-
ages and at various temperatures. In addition, the enhanced con-
nection of the network also promotes the internal pressure that
the confined liquid can endure, delaying the substantial outflow
in stage 2. Figure 4g demonstrates the general relationship be-
tween t2 and the maximum pressure difference (MPD), defined
as the maximum difference between the infiltration pressure Pin
and the external pressure, which is also marked in Figure 4a.
Both PRR and MPD positively depend on the LiCl percentage but
reduce with T (Figure S23, Supporting Information).
To validate the mechanism and tunable outflow investigated
with atomistic simulations, we have conducted quasistatic com-
pression experiments on liquid–silica gel systems. Figure 5a
presents the experimental setup (see Experimental Section for
details), SEM images of the nanopore, information on surface
treatment, and the distribution of the pore size. According to
the SEM images, irregular nanopores are interconnected in a 3D
manner.[47] The average radius of nanopores r0 is ≈3.87 nm, close
to that in MD simulations, as presented in Figure 5b. The in-
filtration pressure is increased in the presence of ions, and the
MPD is enhanced owing to the strengthened water–ion coordi-
nation network, which indicates a reduced outflow. These obser-
vations agree well with simulations. Additional P–ΔV/V0 curves
obtained with various LiCl weight percentages and temperatures
are given in Figure S24 (Supporting Information), which sup-
port the same trend. To examine the completion of outflow, cyclic
loading tests were performed, as shown in Figure 5c. For a sys-
tem with water, the pressure loading histories are almost iden-
tical in the three successive cycles, indicating the complete out-
flow of the confined water.[22] However, for systems with 26 wt%
LiCl solution, hysteresis occurs in the second and third load-
ing cycles, which suggests that the attenuated outflow leads to
residual liquid at the end of the unloading. This observation is

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Figure 5. Liquid infiltration and outflow experiments on LiCl solution/hydrophobic silica nanopores. a) Schematic of the experiment setup, SEM photo of
silica nanoporous particles, and the surface treatment of nanopores. The nanoporous media displays interconnected irregular pores. The contact angle
image confirms the hydrophobicity of nanopores after surface treatment. The width of nanopores exhibits a narrow distribution. b) Relationship between
externally applied quasistatic pressure and reduced volume change ΔV/V0 in experiments, where V0 is the initial system volume. c) Pressure–volume
loading curves in cyclic loading tests.

consistent with MD simulations (Figure 4a,b). Moreover, both
PRR and MPD measured in experiments increase with a higher
salt weight percentage but decline with temperature (Figure S25,
Supporting Information), which agrees well with MD simula-
tions (Figure S26, Supporting Information).
2.4. Application Demonstration in Designing Flexible
Energy-Dissipation Device with Water–Ion Network
We demonstrate a conceptual design that the liquid-nanopore
systems comprising water–ion networks can be utilized to de-
sign a reusable, flexible energy-dissipation device, as presented
in Figure 6a. The liquid-nanopore system is enclosed in a thin-
film carrier made of soft materials. Due to the flexibility of
liquid and soft materials, the device can provide conformal
attachment to the human body. Under an external mechan-
ical impact, the pressure P exerted on the system increases
(Figure 6b, navy curves) and triggers the infiltration of elec-
trolytes. The infiltration process dissipates part of the mechanical
energy by overcoming capillary resistance and friction between
the liquid and the nanopore,[48] which accompanies the impact
loading.
For protection devices with fully elastic behavior, P in the un-
loading process is expected to follow its behavior during the im-
pact loading (Figure 6b, blue curves), maintaining a high level
for a large portion of the loading–unloading cycle. However, for
devices based on liquid-nanopore systems, the bi-stage outflow
process will occur (Figure 4b), significantly reducing the pres-
sure P (Figure 6b, yellow curves) and, thus, the associated sec-
ondary damage during the unloading process. Such pressure-
reduction performance is directly related to the strength of water–
ion networks and can be characterized by the PRR proposed in
Figure 4f. In other words, a higher PRR corresponds to more
rapid pressure alleviation during the unloading process, which
can significantly relieve the secondary damage. As for an experi-
mental demonstration, we have fabricated cushion pads that in-
corporate liquid-nanopore systems with water and 26 wt% LiCl
electrolyte (Figure 6c) and evaluate their energy-dissipation per-
formance under typical flat-on-flat impact conditions. Figure 6d
presents typical acceleration (proportional to the applied pres-
sure) histories of the cushion pads during an external impact.
While the acceleration histories of both systems are highly con-
sistent during the loading process, the acceleration of the LiCl
system declines at a faster rate than the system with sole water, re-
sulting in a more rapid reduction of acceleration (in g) to the safe
range. To quantify the improvement in the protective capability,
we evaluate the impact Severity Index (SI) (NOCSAE DOC ND
001–17m23) via SI = ∫ Acc2.5 dt, where Acc represents the accel-
eration in units of gravity (g). As compared in Figure 6e, the SI for
the system with water is 300.4 ± 11.7, whereas the ion-containing
system shows a much-reduced SI of 251.2 ± 8.6. This result sug-
gests that a higher PRR of the outflow improves impact miti-
gation performance. To guide the design of high-performance
energy-dissipation systems, a scaling law has been established
between the PRR and the solid–liquid interface energy density
𝛾 SL and the radius of nanopores r0 (Figure 6f,g), which is based
on the similarity between the confined liquid outflow and the
tensile mechanical deformation of solid nanowires (Figure S27,
Supporting Information).[49] A higher solid–liquid interface en-
ergy density 𝛾 SL can limit the rotational and translational dynam-
ics (Figure S28, Supporting Information). A larger PRR of the

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Figure 6. Application demonstration in designing electrolyte–hydrophobic nanopore flexible energy-dissipation device. a) Schematic of the conceptual
design: a flexible energy-dissipation device enabled by the liquid-nanopore system. b) Evolution of the pressure of the external loading P during the
loading–unloading cycle with the energy-dissipation device (yellow curves) and without the device (i.e., fully elastic behavior, blue curves). c) Illustration
of the fabrication process and optical image of flexible cushion pads. d) Acceleration history of cushion pads containing liquid-nanopore systems with
water and 26 wt% LiCl electrolyte during the flat-to-flat impact. e) Comparison of SI of the cushion pads with water and 26 wt% LiCl electrolyte. A lower
value of SI represents better protection performance. f,g) Scaling laws of the pressure reduction rate PRR in simulations and experiments, where 𝛾 SL
and r0 denotes the solid–liquid interaction energy density and the radius of nanopores, respectively.

energy-dissipation device can be achieved with a higher 𝛾 SL and
lower r0 , capable of readily preventing the damage during the un-
loading process.
3. Conclusion
We have reported the formation of water–ion coordination net-
works by investigating the interaction between the lithium and
chlorine (LiCl) ions and water molecules confined in a silica hy-
drophobic nanopore. The network possesses a higher degree of
connectivity and interaction energy than the hydrogen bonding
network in the confined environment. Comprehensive analyses
of the dynamics of the system show that a higher population of
ions extends the correlation time of the interaction between dif-
ferent species and restricts the rotational and translational dy-
namics of particles. Its correlations with both the formation of
ion pairs and clusters and the participation fraction of bound wa-
ter in the solvation shells of ions are also elucidated. We have
illustrated that these interaction mechanisms can be utilized to
alter the outflow of the confined liquid. The water–ion coordina-
tion network enhances the cohesion of the confined liquid and
thus delays the outflow process. The bi-stage outflow process can
be characterized by the features in the pressure loading histories,
namely the PRR, and maximum pressure difference, via general-
ized relationships. Furthermore, we have demonstrated that the
water–ion interaction and transport mechanisms can be adopted
to design a reusable, flexible liquid-nanopore energy-dissipation
device. The outflow attenuates the mechanical releasing rate and
reduces the pressure level during the unloading process of ap-
plied impact. These findings provide immediate application guid-
ance to designing nanofluidic-based flexible protection systems
with adjustable performance and responsive properties to exter-
nal mechanical stimuli by leveraging the formed water–ion net-
works in a nanoconfinement environment.
4. Experimental Section
Atomistic Modeling and Computational Methods: The atomistic model
contained a cylindrical rigid silica nanopore with a radius r0 of 1.57 nm
and a length L of 12.0 nm. The nanopore was immersed in a liquid reser-
voir composed of water or LiCl aqueous solution. The liquid reservoir pos-
sessed a dimension of 7 nm (x-direction) × 7 nm (y-direction) × 25 nm

Adv. Mater. 2023, 35, 2303759 2303759 (8 of 11) © 2023 The Authors. Advanced Materials published by Wiley-VCH GmbH
www.advancedsciencenews.com
(z-direction), containing ≈100 000 atoms. The liquid reservoir was sealed
with a rigid wall and a piston movable in the z-direction. The two ends
of the nanopore in the z-direction were 8 and 4 nm from the piston and
wall, respectively. Periodic boundary conditions were adopted in the planar
(x- and y-) directions, and a nonperiodic boundary condition was adopted
in the axial (z-) direction. A schematic of the model was presented in
Figure S13 (Supporting Information). The water molecules were described
by the SPC/E model that reproduced reliable dynamics and structural
properties.[50] Similar numerical results could be obtained by the modified
TIP3P model (Figure S29, Supporting Information).[51] The non-bonded
interactions between water molecules, ions, and the nanopore were mod-
eled by the Lennard-Jones potential.[46,52] The particle–particle–particle–
mesh with a root mean of 10−4 was utilized to capture the Coulomb inter-
action between charged particles.
All molecular dynamics simulations were conducted with LAMMPS.[53]
The time step was set as 0.5 fs. A temperature ≈2000 K was applied to the
systems containing ions under the canonical (NVT) ensemble for 4 ns
until the distribution of ion concentration was homogenous in the liquid
reservoir. Next, the system was relaxed at the target temperature between
300 and 360 K for 1 ns. The position of the piston in the z-direction was
adjusted by a rigid-body algorithm[54] to achieve a zero initial pressure P
on the piston, and the process took another 1 ns. To establish the con-
fined water–ion network, a quasistatic displacement loading in the nega-
tive z-direction was applied to the piston. The outflow process was trig-
gered by moving the position in the positive z-direction. Considering the
thermodynamics noise of the system,[7] the results of pressure were aver-
aged using the data in 10 000 adjacent frames. In addition, each outflow
simulation was repeated 5 times to study the properties of pressure re-
duction rate and maximum pressure difference. The planar distribution of
the interaction energy ESL was obtained by calculating the potential en-
ergy contributed by local water-nanotube and ion-nanotube atomic pairs
per volume in each 0.2 nm × 0.2 nm × 12.0 nm bin distributed in the
x–y plane. The solid–liquid interaction energy density 𝛾 SL was evaluated
by summing the potential energy between the nanopore and all confined
electrolyte particles divided by the surface area of the nanopore. At least
20 000 frames during 1.0 ns in the simulation were utilized to calculate
both the ESL distribution and the 𝛾 SL value.
Interaction Energy Decomposition: The interaction energy between dif-
ferent species of the water–ion network was computed by post-processing
the coordinate of the confined water molecules and ions. The Coulomb
interaction between charged species was approximated by pairwise inter-
action potential to decompose the interaction between different species.
A cutoff of 2 nm for Coulomb interaction was adopted to ensure an error
of less than 5% in the total potential energy compared to the original sys-
tem modeled with the particle–particle–particle–mesh algorithm. At least
10 000 frames of coordinate data during the equilibrium state of the sys-
tem were used to calculate the mean and uncertainty values.
Analyses of Water–Ion Coordination Networks: A hydrogen bond
formed between two adjacent water molecules (water–water connection)
was identified by two geometric criteria associated with the molecular
structure: i), the distance between the two oxygen atoms of the two
molecules rOO was less than 0.35 nm; ii), the angle between the oxygen–
hydrogen covalent bond of one water molecule and the line determined by
the two oxygen atoms of the two water molecules 𝜃 OOH was smaller than
30°.[55] A water–ion or ion–ion connection was determined based on their
pairwise separation. If an ion or water participates in the solvation shell of
another ion (RDFs in Figure S1, Supporting Information), the connection
could be identified. The visualization was performed with OVITO.[56] The
probe sphere radius in the surface mesh visualization was set as 0.35 nm,
the same as rOO .
The autocorrelation function of a connection was calculated via S(𝜏) =
⟨h(𝜏)h(0)⟩∕⟨h(0)2 ⟩, where h(𝜏) is one when the connection is up to time
𝜏.[57] Otherwise, h(𝜏) = 0. The correlation time was estimated as the value
of 𝜏 when S(𝜏) declines to 1/e.
The potential of Mean Force Analyses: The potential of mean
force with respect to rOO and 𝜃 OOH was calculated via PMF =
−kB Tg(rOO , 𝜃OOH )), where kB is the Boltzmann constant. The distribu-
tion function g(rOO ,𝜃 OOH ) was evaluated as the ratio of the average
Adv. Mater. 2023, 35, 2303759 2303759 (9 of 11)
www.advmat.de
number of oxygen atoms in a shell between rOO and rOO + drOO from
a specific O atom if the pair angle 𝜃 OH existed between 𝜃 OH + d𝜃 OH ,
to the same number if the molecules were noninteracting, which was
2𝜋𝜌N sin 𝜃OH d𝜃OH rOO 2 dr
OO . In this expression, 𝜌N denotes the number
density of the confined water. In the calculation, the step differences for
radius d𝜃 OH and angles 𝜃 OH were set as 0.01 Å and 0.4°, respectively. At
least 10 000 frames of molecular coordinates during 0.5 ns were utilized
in calculations.
Dynamics of the Confined Water–Ion Network: The rotational dynamics
of confined water molecules were studied with the rotational autocorre-
lation function coupled with the second-order Lagrange Polynomials:[58]
C𝜇 (𝜏) = 12 ⟨3[𝜇(t)𝜇(t + 𝜏)]2 − 1⟩t , where 𝜇 is the dipole orientation vector.
The rotational correlation time 𝜏 rot could be estimated as the time when
C𝜇 (𝜏) was reduced to 1/e. The translational dynamics of the confined water
molecules and ions was investigated with the mean-square displacement,
MSD, calculated via MSD (𝜏) = ⟨|ri (t + 𝜏) − ri (t)|2 ⟩. The effect of the cen-
ter of mass was not considered since no obvious drifting was observed
(Figure S30, Supporting Information).
Material Preparation: The liquid-nanopore system used in the qua-
sistatic experiment contained a hydrophobic nanoporous media and LiCl
aqueous solutions. The raw porous media was a hydrophilic nanoporous
silica gel (Supelco 53 698, Sigma-Aldrich, Inc.). The material was re-
ceived in powder form with a particle size ranging from 40–75 μm. The
hydrophilic nanopore surface was converted to hydrophobic by anchor-
ing a thin layer of n-octyldimethylchlorosilane (SIO6711.0, Gelest Inc.)
on the nanopore wall.[59] In brief, a mixture containing 1 g of silica gel
and 40 mL of anhydrous toluene was stirred for 3 h at 90 °C. 10 mL of
n-octyldimethylchlorosilane and 1 mL of pyridine was added to the mix-
ture at room temperature, after which the mixture was stirred for 24 h
at 95 °C. The treated silica gel was then filtered, thoroughly washed with
ethanol, and dried. The nanopore size was measured to be 3.87 nm by
the porosimetry method.[60] The contact angles of liquid droplets on the
treated silica gel surface were measured by a goniometer (Model 290,
Ramé–Hart Instrument Co.) (Figure S31, Supporting Information). The
aqueous solutions used in the liquid-nanopore specimen included DI wa-
ter, 13 wt% LiCl solution, and 26 wt% LiCl solution. In order to prepare the
liquid-nanopore specimen, 0.1 g of treated silica gel and 0.6 mL of aque-
ous solution were injected into a stainless-steel testing cell. The specimen
was placed in a vacuum (≈3 kPa) for 1 h to eliminate the air amount in the
liquid-nanopore system before being completely sealed. The cross-section
of the testing cell, A, was 126 mm2 and the length of the specimens, l, was
6.0 ± 0.1 mm.
Quasistatic Compression Experiment: The liquid-nanopore specimen
sealed in the testing cell was compressed by an Instron machine (Model
5982, Instron, Inc.) equipped with an environmental chamber (Model
3119–609, Instron, Inc.) at a temperature of 300, 325, 350, and 370 K.
A constant loading speed of 2 mm min−1 was selected to ensure system
equilibrium during the liquid infiltration–outflow process. The specimen
displacement d and the applied force F gradually increased with the ex-
ternal loading. As all the nanopores were filled with liquid, the force re-
sponse became linear, and a peak force was set to trigger the unloading
process. Once the peak force was reached, the upper compression platen
was moved back at the same rate. This quasistatic loading–unloading cycle
was consecutively repeated three times for each specimen. For each type
of liquid-nanopore system, at least three specimens were tested. The sys-
tem pressure built into the specimen was calculated as P = F/A, where A
denotes the surface area of the sample, and the system volumetric change
was determined by ΔV/V = d/l. The PRR was calculated from the negative
slope of the P–ΔV/V0 curve, the same as that in MD simulations, and the
MPD was defined as the difference between the system pressures at the
midpoints of the liquid infiltration plateau and liquid outflow plateau in
the P–ΔV/V0 curve.
Fabrication of Cushion Pads and Dynamic Impact Test: The cushion
pads were fabricated by sandwiching the liquid-nanopore system in be-
tween two flexible plastic films (Clear Vinyl Sheet 20 Ga, Marine Vinyl Fab-
ric Inc.) with pre-molded shapes. The cushion pads with a diameter of
46 mm and a height of 8 mm were then welded together using the radio-
frequency (RF) welding technique. The incorporated liquid-nanopore
© 2023 The Authors. Advanced Materials published by Wiley-VCH GmbH
www.advancedsciencenews.com
system contained 2 g of nanoporous media and 6 g of water or 26 wt% LiCl
aqueous solution. A nanoporous media with a lower Pin was selected to
match the required working pressure of the cushion pad. The dynamic im-
pact behavior of the cushion pads was characterized by a lab-customized
drop tower apparatus (inset in Figure 6d).[61] Before each test, the cushion
pad was placed on the flat base of the drop tower. As the test was triggered,
a 2.3 kg drop mass fell freely and impacted the cushion pad. The impact
speed was maintained at 3.0 m s−1 by adjusting the free drop height. An
accelerometer (353B03, PCB Group, Inc.) was fixed to the drop mass to
measure the acceleration history, which was simultaneously recorded by a
high-speed digitizer (PXIe-5105, NI Corp.) at the sampling rate of 106 sam-
ples s−1 .
Supporting Information
Supporting Information is available from the Wiley Online Library or from
the author.
Acknowledgements
Y.G. and M.L. contributed equally to this work. This research was sup-
ported by the National Science Foundation Directorate for Engineering Di-
vision of Chemical, Bioengineering, Environmental and Transport Systems
(Grant #1805451). The computations were conducted by utilizing the Ex-
treme Science and Engineering Discovery Environment (XSEDE) through
allocation TG-MCH210002, which was supported by the National Science
Foundation (grant number ACI-1548562).
Conflict of Interest
The authors declare no conflict of interest.
Data Availability Statement
The data that support the findings of this study are available from the cor-
responding author upon reasonable request.
Keywords
energy dissipation, hydrophobic nanopores, nanofluidics, outflow, water–
ion networks
Received: April 22, 2023
Revised: July 3, 2023
Published online: July 6, 2023
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