Nonequilibrium Molecular Dynamics Research Articles

Thermal transport in disordered wurtzite ScAlN alloys using machine learning interatomic potentials

Disordered wurtzite ScAlN alloy is an emerging material with a strong piezoelectric coefficient that promotes its application in 5G communication devices. To extend the service lifetime of the device, it is an urgent task to understand the thermal transport properties of this alloy for thermal management. Yet a thorough understanding of the thermal transport in the disordered ScAlN alloy is hindered by the inaccuracy of empirical interatomic potentials adopted for atomistic simulations. Herein, we developed an accurate and efficient neuro-evolution potential and combined it with Allen and Feldman theory and molecular dynamics to investigate thermal transport properties of disordered ScAlN alloys with varying ratios. This potential is shown to have the same computational accuracy as first principles by comparing the phonon spectrum and radial distribution function. Based on the homogeneous non-equilibrium molecular dynamics simulations, the lattice thermal conductivity of the disordered alloys reaches its maximum value (less than 12W/m·K) at room temperature. Further investigation of the temperature effects on the vibrational modes shows that it affects the mode lifetimes for the propagons and the mode heat capacities for the diffusions. In addition, it was found that both mode lifetime and diffusivity decrease with increasing Sc concentration. This work aims to train a universal machine learning interatomic potential of disordered ScAlN alloys, seeking to accelerate the thermal management design of related devices.

Hydrodynamic slip characteristics of shear-driven water flow in nanoscale carbon slits.

This paper reports on the effects of shear rate and interface modeling parameters on the hydrodynamic slip length (LS) for water-graphite interfaces calculated using non-equilibrium molecular dynamics. Five distinct non-bonded solid-liquid interaction parameters were considered to assess their impact on LS. The interfacial force field derivations included sophisticated electronic structure calculation-informed and empirically determined parameters. All interface models exhibited a similar and bimodal LS response when varying the applied shear rate. LS in the low shear rate regime (LSR) is in good agreement with previous calculations obtained through equilibrium molecular dynamics. As the shear rate increases, LS sharply increases and asymptotes to a constant value in the high shear regime (HSR). It is noteworthy that LS in both the LSR and HSR can be characterized by the density depletion length, whereas solid-liquid adhesion metrics failed to do so. For all interface models, LHSR calculations were, on average, ∼28% greater than LLSR, and this slip jump was confirmed using the SPC/E and TIP4P/2005 water models. To address the LS transition from the LSR to the HSR, the viscosity of water and the interfacial friction coefficient were investigated. It was observed that in the LSR, the viscosity and friction coefficient decreased at a similar rate, while in the LSR-to-HSR transition, the friction coefficient decreased at a faster rate than the shear viscosity until they reached a new equilibrium, hence explaining the LS-bimodal behavior. This study provides valuable insights into the interplay between interface modeling parameters, shear rate, and rheological properties in understanding hydrodynamic slip behavior.

Boosting thermal energy transport across the interface between phase change materials and metals via self-assembled monolayers

Thermal energy storage using phase change materials (PCMs) has great potential to reduce the weather dependency of sustainable energy sources. However, the low thermal conductivity of most PCMs is a long-standing bottleneck for large-scale practical applications. In modifications to increase the thermal conductivity of PCMs, the interfacial thermal resistance (ITR) between PCMs and discrete additives or porous networks reduces the effective thermal energy transport. In this work, we investigated the ITR between a metal (gold) and a polyol solid–liquid PCM (erythritol) at various temperatures including temperatures below the melting point (300 and 350 K), near the melting point (390, 400, 410 K, etc) and above the melting point (450 and 500 K) adopting non-equilibrium molecular dynamics. Since the gold-erythritol interfacial thermal conductance (ITC) is low regardless of whether erythritol is melted or not (<40 MW m−2 K−1), self-assembled monolayers (SAMs) were used to boost the interfacial thermal energy transport. The SAM with carboxyl groups was found to increase the ITC most (by a factor of 7–9). As the temperature increases, the ITC significantly increases (by ∼50 MW m−2 K−1) below the melting point but decreases little above the melting point. Further analysis revealed that the most obvious influencing factor is the interfacial binding energy. This work could build on existing composite PCM solutions to further improve heat transfer efficiency of energy storage applications in both liquid and solid states.

Comparative Retention Analysis of Intercalated Cations Inside the Interlayer Gallery of Lamellar and Nonlamellar Graphene Oxide Membranes in Reverse Osmosis Process: A Molecular Dynamics Study.

Over the past decade, multilayered graphene oxide (GO) membranes have emerged as promising candidates for desalination applications. Despite their potential, a comprehensive understanding of separation mechanisms remains elusive due to the intricate morphology and structural arrangement of interlayer galleries. Moreover, a critical concern of multilayered GO membranes is their susceptibility to swelling within aqueous environments, which hinders their practical implementation. Therefore, this study introduces cation intercalation within GO laminates to elucidate the underlying factors governing swelling behavior and subsequently mitigate it. Moreover, this study performed nonequilibrium molecular dynamics simulations on the cation (Mg2+ or K+)-intercalated lamellar and nonlamellar GO membranes to understand the effect of the arrangement of GO sheets on the retention time of intercalated cations within GO layers, water permeance, and salt rejection mechanism in the reverse osmosis process using cation-intercalated GO membranes. Our results highlight that lamellar GO membranes exhibit higher water permeance, attributed to their well-defined interlayer gallery structure. On the other hand, nonlamellar GO membranes display superior salt rejection due to their complex interlayer gallery structure that impedes salt permeation. Moreover, the structural complexity of nonlamellar GO membranes contributes to greater stability by retention of the more intercalated cations for a longer time within the layers. Furthermore, it is observed that a higher percentage of Mg2+ cations remained inside the GO laminates as compared to K+ cations, hence resulting in the greater stability of the Mg2+-intercalated GO membrane in the aqueous environment.

Thermal transport of confined water molecules in quasi-one-dimensional nanotubes

Dimensions and molecular structures play pivotal roles in the principle of heat conduction. The dimensional characteristics of a solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations on heat transfer remains inadequately understood. Here, we perform quasi-one-dimensional non-equilibrium molecular dynamics simulations to calculate the thermal conductivity of water molecules confined in carbon nanotubes. The structure of water molecules is determined depending on the nanotube radius, forming a single-file, a single-layer, and a double-layer structure, corresponding to an increasing radius order. We reveal that the thermal conductivity of liquid water has a sublinear dependency on nanotube length exclusively when water molecules form a single file. A stronger confinement leads to behavioral and structural characteristics closely resembling a one-dimensional nature. Moreover, single-layer-structured water molecules exhibit enhanced thermal conductivity. We elucidate that this is due to the increase in the local water density and the absence of transitions to another layer, which typically occurs in systems with double-layer water structures within relatively large radius nanotubes.

Heat capacity of liquid octamethyltrisiloxane (MDM) and hexamethyldisiloxane (MM): Measurement and molecular dynamics study

Accurate heat capacity data and models of fluids are necessary to reduce the design margins of engineering equipment. Also, heat capacities are indispensable in the development of high-accuracy equation of state. In this work, liquid heat capacities of Octamethyltrisiloxane (MDM, C8H24O2Si3) and Hexamethyldisiloxane (MM, C6H18OSi2) were obtained with a modified steady-flow calorimeter. Experiments were performed over the temperature range of 313 to 453 K and pressures up to 10 MPa. The expanded relative uncertainty in measurement of heat capacity is less than 0.015. Then, the present experimental heat capacity data were correlated with an empirical model, yielding an average absolute deviation (AAD) of 0.26 % for MDM and 0.38 % for MM. In addition, non-equilibrium molecular dynamics was used to investigate the heat capacity of MDM and MM. The simulation results show not only a reasonable heat capacity’s dependence on temperature but also a high accuracy.

Extreme near-field heat transfer between silica surfaces

Despite recent experiments exhibiting an impressive enhancement in radiative heat flux between parallel planar silica surfaces with gap sizes of about 10 nm, the exploration of sub-nanometric gap distances remains unexplored. In this work, by employing non-equilibrium molecular dynamics (NEMD) simulations, we study the heat transfer between two SiO2 plates in both their amorphous and crystalline forms. When the gap size is 2 nm, we find that the heat transfer coefficient experiences a substantial ∼30-fold increase compared to the experimental value at the gap size of 10 nm confirming the dependence on the distance inversely quadratic as predicted by the fluctuational electrodynamics (FE) theory. Comparative analysis between NEMD and FE reveals a generally good agreement, particularly for amorphous silica. Spectral heat transfer analysis demonstrates the profound influence of gap size on heat transfer, with peaks corresponding to the resonances of dielectric function. Deviations from the fluctuational electrodynamics theory at smaller gap sizes are interpreted in the context of acoustic phonon tunneling and the effects of a gradient of permittivity close to the surfaces.

Efficient desalination in fluorinated multilayered covalent organic framework: Tunning the energy landscape inside the nanochannel

The design and construction of advanced nanochannels can significantly enhance the performance of reverse osmosis (RO) membranes in desalination, offering potential solutions to the severe freshwater shortage crisis. In this study, we investigated the desalination performance of nanochannels formed by multilayered covalent organic frameworks (COF) that had undergone various types of chemical functionalization, through nonequilibrium molecular dynamics simulations. Our data reveals that fluorination of the nanochannel results in the most impressive desalination performance, as evidenced by significant improvements in both water permeability (increasing from 39.1 to 100.1 L cm−2 day−1 MPa−1) and salt rejection (rising from 91.9 % to 97.1 %). Especially, in multilayered systems, fluorinated nanochannel mitigates the typical decline in water permeability with increasing membrane thickness. For the working mechanism, the free energy analysis indicates that fluorination contributes to a smooth energy landscape for water molecules inside the nanochannel, reducing their interaction with the nanochannel, which results in a more dispersed arrangement of water molecules with fewer hydrogen bonds and a significantly enhanced water velocity, thus facilitating their fast and unobstructed permeation. Therefore, this study offers a promising semipermeable membrane for high-efficiency desalination, achieved through fluorination. It also demonstrates an indicative approach for advanced channel design through fluorination engineering.

Orientation-dependent deformation mechanisms of alpha-uranium single crystals under shock compression

Large-scale non-equilibrium molecular dynamics (NEMD) simulations were employed to investigate the dynamic deformations of alpha-uranium (α-U) single crystals subjected to varying shock strengths along low-index crystallographic orientations. The pronounced anisotropy of α-U gives rise to a complex microstructural evolution under shock loading. In-depth microstructural analysis of post-shock specimens reveals the identification of multiple dynamic deformation mechanisms. Notably, when the shock loading direction aligns with the a-axis, dynamic deformation of the α-U single crystals is primarily dominated by lattice instability, which attributes to a crystalline-to-amorphous transition serving as the dominant shear stress relaxation pathway. On the other hand, shock loading along the b-axis results in an abundance of deformation twins, with twinning planes identified as (130) and (13¯0). During the twinning event, the α-U matrix undergoes a transition to a metastable intermediate phase, subsequently decomposing into a composite structure comprising α-U twins and matrix. This unconventional twinning mechanism significantly deviates from classical theories. Furthermore, upon loading along the c-axis, twinning and a phase transition from α-U to body-centered tetragonal phase (bct-U) occur in α-U single crystal samples. Given that the pressure threshold of this phase transition predicted by ab initio calculations is as high as ∼270 GPa, the phase transition from α-U to bct-U might be implausible. An alternative interatomic potential of uranium with the higher pressure threshold was employed to reinvestigate the shock response of α-U single crystals along the c-axis. The phase transition of α-U to bct-U disappears, and twinning dominates the plastic deformation, with the twinning orientation conforming to the {112} twinning. The strong anisotropy of the α-U lattice triggers a wealth of orientation-dependent dynamic deformation mechanisms. The activation of the twinning system is evidently associated with the loading direction, constituting the potential cause for the discovery of multiple twinning variants during the deformation in polycrystalline uranium.

Effect of channel flexibility on confined water transport

Water transport through confined channels is a significant fundamental process in various scientific fields. However, the effect of channel flexibility, particularly on water transport through channels of a certain thickness common in experiments, has not been elucidated. Using non-equilibrium molecular dynamics, we found that flexible channels show lower entrance/exit resistances but higher interior resistances than rigid channels. Therefore, water transport through flexible non-atomically thick channels is slower than through rigid non-atomically thick counterparts, which is completely opposite to currently reported observations in atomically thick channels. Molecular analyses indicate that conical effects accelerate water transport through flexible atomically thick channel, but higher pore wall frictions inside channels hinder water transport through non-atomically thick channels. This work reveals the neglected effect of channel flexibility on water transport, which not only deepens the understanding of transport mechanisms, but also guides the experimental selection of rigid channels for water transport.

Enhancing interfacial thermal conductivity of copper-carbon nanotube array composite via metallic bonding: Molecular dynamics simulations

In this work, a novel strategy for improving the interface thermal conductivity (ITC) between the vertically aligned carbon nanotube (VACNT) arrays and copper was proposed and verified using the non-equilibrium molecular dynamics (NEMD) simulations. The introduced metal elements (Ag, Al, Ti, and Ni) enhanced the ITC of the Cu-VACNT interface region via a strong adhesive force. Notably, different from the physisorption between Ag/Al elements and VACNT, a strong interfacial interaction was introduced between the chemically bonded Ni/Ti and VACNT. In addition, the matching degree of the phonon state density (PDOS) at the Ni-VACNT interface increases with increasing contact area between the Ni atoms and Cu substrate. Nevertheless, it was found that over-strong interfacial interaction between the VACNT and Ti element deteriorates the matching degree of high-frequency phonons at the Ti-VACNT interface. These findings offer valuable criteria for designing and selecting materials to enhance interfacial thermal conduction in composite electronic packaging.

Polyamide Reverse Osmosis Membrane Compaction and Relaxation: Mechanisms and Implications for Desalination Performance

This work investigates the compaction and relaxation behavior of composite reverse osmosis (RO) polyamide (PA) selective layers, utilizing non-equilibrium molecular dynamic (NEMD) simulations and well-controlled permeation experiments. Composite PA-RO membranes are prepared by interfacial polymerization of different amine monomer ratios to vary PA film crosslinking degree (CD). Wet-testing results suggest that “tighter” (more highly crosslinked) composite RO membranes with a higher PA layer CD undergo 65% less compaction and recover 17% more of their initial permeability (termed “relaxation”) when the pressure is relieved compared to lower CD PA layers. NEMD simulations provide a visual and quantitative characterization of PA layer’s free volume changes in operando. NEMD simulations also corroborate experimental findings and elucidate the viscoelastic properties of the PA layer that govern compaction and relaxation behavior. The mechanisms of compaction under water permeation derived from NEMD simulations further support the notion of viscous flow of water through interconnected free volume elements (i.e., “pores”) within crosslinked PA films.

Thermal conductivity of irregularly shaped nanoparticles from equilibrium molecular dynamics.

The computation of thermal conductivity for finite nanoparticulate systems, particularly those of irregular shapes, poses significant challenges. Much of the previous work on the thermal conductivity of nanoparticles has been carried out by applying traditional nonequilibrium molecular dynamics (NEMD) methods. One of our recent works [Physical Review B 103, 035417 (2021)] proposed that equilibrium molecular dynamics (EMD) methods can be used for the simulation of thermal conductivity of finite-scale systems and demonstrated their equivalence to NEMD methods. In this work, we explored the application of the EMD approach to calculating the thermal conductivity of zero-dimensional nanoparticles. In our initial step, we merged both methodologies to substantiate the equivalence in thermal conductivity calculation for cube and cylinder nanoparticles. Post data filtration, the usefulness of EMD for thermal conductivity evaluation of zero-dimensional materials was confirmed. The NEMD method struggles with accuracy in nanoparticle systems characterized by a cross-sectional area change in the direction of transport, whereas in the case where the volume can be determined, EMD methods can be used to calculate the thermal conductivity. In a subsequent study, we used the latest machine learning potential (NEP) to calculate the thermal conductivity of spherical nanoparticles and evaluated the results against the classical Tersoff potential.Ultimately, predictions were made for the thermal conductivity of nanoparticles with various unique shapes in all directions. Collectively, our findings underscore the simplicity and effectiveness of using EMD methods for thermal conductivity calculations in the context of nanoparticles. This paves the way for novel strategies in studying the thermal transport properties of finite nanoparticle systems as well as nanopowders.

Elastic and inelastic phonon scattering effects on thermal conductance across Au/graphene/Au interface

Heat dissipation from graphene devices is predominantly limited by heat conduction across the metal contacts with complex phonon scattering. In this work, the effects of elastic and inelastic phonon scattering on the interfacial thermal conductance (ITC) across the Au/graphene/Au interface are studied using both atomistic Green's function (AGF) and reverse non-equilibrium molecular dynamics methods. The results show that the contribution of inelastic phonon scattering to the ITC increases with the enhancement of interfacial bonding strength. Moreover, the overlap of the vibrational density of states across the interface shows that the coupling between the Au layer (adjacent to the Au/graphene interface) and graphene's out-of-plane modes plays the dominant role in ITC across the Au/graphene interface. By comparing the transmission functions calculated with AGF and spectral heat current decomposition methods, the inelastic phonon scattering process facilitates phonon transmission in the lower and higher frequency range but hinders phonon transmission in the intermediate frequency range. It is expected that this study can contribute to a better understanding of the thermal conduction mechanism across the metal/graphene interface, providing guidance for thermal management and heat conduction optimization of graphene in microelectronic devices.

Molecular dynamics study of the rheology of benzene-based nanofluids with metal particles

The purpose of this paper is to study the rheology of the nanofluids with ordinary spherical particles. The rheology of benzene and benzene-based nanofluids with copper and aluminium particles of 3 and 6 nm diameter been studied by the nonequilibrium molecular dynamics method. The maximum volume concentration of the nanoparticles was 6.11 %. It has been shown that all fluids considered, including benzene and benzene-based nanofluids, exhibit Newtonian behavior at low shear rates. However, with increasing shear rate, both benzene and nanofluids become pseudoplastic. The mechanisms of the rheology change of simple liquid and nanofluids have studied. This change in their rheology is a threshold phenomenon, in which the critical shear rate depends on the concentration, size, and material of the nanoparticles. The critical shear rate increases with increasing particle size and decreases with increasing particle concentration. Correlations describing the critical shear rates at which the rheology of nanofluids changes are obtained. It is shown that the rheology change is due to a change in the structure of both the base fluid and the nanofluid. In all cases, the change in rheology results from the weakening of the short-range order in these fluids. As the shear rate increases, the difference between viscosity of the base fluid and all studied nanofluids decreases monotonically.

Ultrasound enhanced diffusion in hydrogels: An experimental and non-equilibrium molecular dynamics study.

Focused ultrasound has experimentally been found to enhance the diffusion of nanoparticles; our aim with this work is to study this effect closer using both experiments and non-equilibrium molecular dynamics. Measurements from single particle tracking of 40nm polystyrene nanoparticles in an agarose hydrogel with and without focused ultrasound are presented and compared with a previous experimental study using 100nm polystyrene nanoparticles. In both cases, we observed an increase in the mean square displacement during focused ultrasound treatment. We developed a coarse-grained non-equilibrium molecular dynamics model with an implicit solvent to investigate the increase in the mean square displacement and its frequency and amplitude dependencies. This model consists of polymer fibers and two sizes of nanoparticles, and the effect of the focused ultrasound was modeled as an external oscillating force field. A comparison between the simulation and experimental results shows similar mean square displacement trends, suggesting that the particle velocity is a significant contributor to the observed ultrasound-enhanced mean square displacement. The resulting diffusion coefficients from the model are compared to the diffusion equation for a two-time continuous time random walk. The model is found to have the same frequency dependency. At lower particle velocity amplitude values, the model has a quadratic relation with the particle velocity amplitude as described by the two-time continuous time random walk derived diffusion equation, but at higher amplitudes, the model deviates, and its diffusion coefficient reaches the non-hindered diffusion coefficient. This observation suggests that at higher ultrasound intensities in hydrogels, the non-hindered diffusion coefficient can be used.

TTCF4LAMMPS: A toolkit for simulation of the non-equilibrium behaviour of molecular fluids at experimentally accessible shear rates

We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study the fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time correlation function (TTCF) technique, we study the fluid response to shear rates spanning 15 orders of magnitude. We present two examples for simple monatomic systems: one consisting of a bulk liquid and another with a liquid layer confined between two solid walls. The small bulk system is suitable for testing on personal computers, while the larger confined system requires high-performance computing (HPC) resources. We demonstrate that the TTCF formalism can successfully detect the system response for arbitrarily weak external fields. We provide a brief mathematical explanation for this feature. Although we showcase the method for simple monatomic systems, TTCF can be readily extended to study more complex molecular fluids. Moreover, in addition to shear flows, the method can be extended to investigate elongational or mixed flows as well as thermal or electric fields. The high computational cost needed for the method is offset by the two following benefits: i) the cost is independent of the magnitude of the external field, and ii) the simulations can be made highly efficient on HPC architectures by exploiting the parallel design of the algorithm. We expect the toolkit to be useful for computational researchers striving to study the nonequilibrium behaviour of fluids under experimentally-accessible conditions. Program summaryProgram title: TTCF4LAMMPSCPC Library link to program files:https://doi.org/10.17632/hh2rkcxbrf.1Developer's repository link:https://github.com/edwardsmith999/TTCF4LAMMPSLicensing provisions: GNU General Public License 3Programming language: Python 3Nature of problem: Measuring the nonequilibrium behaviour of bulk and confined fluids under experimentally accessible strain rates in non-equilibrium molecular dynamics (NEMD) simulations.Solution method: Creating a Python-based code that utilises the transient-time correlation function method and the LAMMPS software to enable the bulk fluid properties (e.g. viscosity) and confined fluid interfacial properties (e.g. shear stress and slip velocity) to be computed at low shear rates with NEMD.

Effects of shear strain on shock response in single crystal iron

With large-scale non-equilibrium molecular dynamics simulations and in situ x-ray diffraction analysis, we conducted a systematic investigation into the effects of pre-existing shear strain (γxy) on the shock response of single crystal iron. Our findings reveal significant effects of γxy on the deformation of the crystal structure during shock loading, leading to noticeable alterations in the propagation of shock waves. Specifically, during the elastic stage, the presence of γxy results in a reduction of shock strength, consequently diminishing the magnitude of elastic lattice strain (εe). In the plastic stage, γxy stimulates the α–ε phase transformation, and structure deformation undergoes a transition from the sequential activity of dislocation-to-transformation to the synchronous activity of dislocation and transformation. This transition inhibits the propagation of plastic waves and consequently broadens the elastic regime. Additionally, the introduction of γxy activates different slip systems, as it alters the corresponding resolved shear stress. Concurrently, the presence of γxy triggers the activation of different high-pressure phase variants. Our investigation sheds light on the fundamental physics of iron under shock compression and the influence of pre-existing shear strain on its behavior.

Boundary Lubrication Performance of Polyelectrolyte-Surfactant Complexes on Biomimetic Surfaces.

Aqueous mixtures of oppositely charged polyelectrolytes and surfactants are useful in many industrial applications, such as shampoos and hair conditioners. In this work, we investigate the friction between biomimetic hair surfaces in the presence of adsorbed complexes formed from cationic polyelectrolytes and anionic surfactants in an aqueous solution. We apply nonequilibrium molecular dynamics (NEMD) simulations using the coarse-grained MARTINI model. We first developed new MARTINI parameters for cationic guar gum (CGG), a functionalized, plant-derived polysaccharide. The complexation of CGG and the anionic surfactant sodium dodecyl sulfate (SDS) on virgin and chemically damaged biomimetic hair surfaces was studied using a sequential adsorption approach. We then carried out squeeze-out and sliding NEMD simulations to assess the boundary lubrication performance of the CGG-SDS complex compressed between two hair surfaces. At low pressure, we observe a synergistic friction behavior for the CGG-SDS complex, which gives lower shear stress than either pure CGG or SDS. Here, friction is dominated by viscous dissipation in an interfacial layer comprising SDS and water. At higher pressures, which are probably beyond those usually experienced during hair manipulation, SDS and water are squeezed out, and friction increases due to interdigitation. The outcomes of this work are expected to be beneficial to fine-tune and screen sustainable hair care formulations to provide low friction and therefore a smooth feel and reduced entanglement.

Effect of the electric field orientation on the thermal resistance of the solid–liquid interface

ABSTRACT With the rapid development of nanotechnology, using the applied electric field to regulate interfacial heat transfer has become increasingly important. In the present work, the relationship between the thermal resistance of Kapitza and the direction of the applied electric field is explored with nonequilibrium molecular dynamics method at a solid–liquid interface consisting of CU (0, 0, 1) and liquid water. It found that the electric field orientation induces the ordering of water molecules near the solid, which affects the magnitude of the Kapitza thermal resistance. In addition, the electric field orientation affects the degree of mismatch between solid and liquid vibrational dynamical density (VDOS), which affects the phonon transport at the solid–liquid interface, and ultimately affects the process of interfacial heat transfer. Furthermore, it’s found that there is a weak correlation between the interfacial thermal resistance and the dimension of the copper-water model.