Reverse Non-equilibrium Molecular Dynamics Simulations Research Articles

Investigating thermal conductivity and mechanical properties of a hybrid material based on cellulose nanofibers and boron nitride nanotubes using molecular dynamics simulations

Cellulose nanofibers (NFCs) have emerged as a preferred choice for fabricating nanomaterials with exceptional mechanical properties. At the same time, boron nitride nanotubes (BNNTs) have long been favored in thermal management devices due to their superior thermal conductivity (k). This study uses reverse non-equilibrium molecular dynamics (MD) simulations to investigate k for a hybrid material based on NFCs and BNNTs. The result is then compared with pure NFC and BNNT-based structures with equivalent total weight content to elucidate how incorporating BNNT fillers enhances k for the hybrid system. Furthermore, the fundamental phonon vibration modes responsible for driving thermal transport in NFC-based materials upon incorporating BNNTS are identified by computing the vibrational density of states from the Fourier transform analysis of the averaged mass-weighted velocity autocorrelation function. Additionally, MD simulations demonstrate how both NFCs and BNNTs synergistically improve the constituting hybrid structure’s mechanical properties (e.g. tensile strength and stiffness). The overarching aim is to contribute towards the engineered design of novel functional materials based on nanocellulose that simultaneously improve crucial physical properties pertaining to thermal transport and mechanics.

Heat Transfer in Gold Interfaces Capped with Thiolated Polyethylene Glycol: A Molecular Dynamics Study.

Reverse nonequilibrium molecular dynamics simulations were used to study heat transport in solvated gold interfaces which have been functionalized with a low-molecular weight thiolated polyethylene glycol (PEG). The gold interfaces studied included (111), (110), and (100) facets as well as spherical nanoparticles with radii of 10 and 20 Å. The embedded atom model (EAM) and the polarizable density-readjusted embedded atom model (DR-EAM) were implemented to determine the effect of metal polarizability on heat transport properties. We find that the interfacial thermal conductance values for thiolated PEG-capped interfaces are higher than those for pristine gold interfaces. Hydrogen bonding between the thiolated PEG and solvent differs between planar facets and the nanospheres, suggesting one mechanism for enhanced transfer of energy, while the covalent gold sulfur bond appears to create the largest barrier to thermal conduction. Through analysis of vibrational power spectra, we find an enhanced population at low-frequency heat-carrying modes for the nanospheres, which may also explain the higher mean interfacial thermal conductance (G) value.

Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation.

Binders mixed with explosives to form polymer-bonded explosives (PBXs) can reduce the sensitivity of the base explosive by improving interfacial interactions. The interface formed between the binder and matrix explosive also affects the thermal conductivity. Low thermal conductivity may result in localized heat concentration inside the PBXs, causing the detonation of the explosive. To investigate the binder-explosive interfacial interactions and thermal conductivity, PBXs with polyurethane as the binder and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) co-crystal as the matrix explosive were investigated through molecular dynamics (MD) simulations and reverse non-equilibrium molecular dynamics (rNEMD) simulation. The analysis of the pair correlation function revealed that there are hydrogen bonding interactions between Estane5703 and CL-20/TNT. The length of the trigger bonds was adopted as a theoretical criterion of sensitivity, and the effect of polymer binders on the sensibility of PBXs was correlated by analyzing the interfacial trigger bonds and internal trigger bonds of PBXs for the first time. The results indicated that the decrease in sensitivity of CL-20/TNT mainly comes from the CL-20/TNT contact with Estane5703. Therefore, the sensitivity of CL-20/TNT-based PBXs can be further reduced by increasing the contact area between CL-20/TNT and Estane5703. The thermal conductivity of PBXs composed of Estane5703 and CL-20/TNT (0 0 1), (0 1 0) and (1 0 0) crystal planes, respectively, were calculated through rNEMD simulations, and the results showed that only the addition of Estane5703 to the (1 0 0) crystal plane can improve the thermal conductivity of PBX100.

Manipulating the Thermal Conductivity of the Graphene/Poly(vinyl alcohol) Composite via Surface Functionalization: A Multiscale Simulation.

The reverse non-equilibrium molecular dynamics simulation is used to investigate the influence of functional groups (FGs) on the thermal conductivity of a graphene/poly(vinyl alcohol) (PVA) composite, which considers non-polar (methyl) and polar (hydroxyl, amino, and carboxyl) groups. First, the polar groups can be more effective to improve the interfacial thermal conductivity than the non-polar group. This can be explained well by characterizing the interfacial Coulombic energy, number and lifetime of hydrogen bonds, vibrational density of states, and integrated autocorrelation of the interfacial heat power. Moreover, the hydroxyl group can improve the interfacial thermal conductivity more than the other groups, which can be rationalized by analyzing the surface roughness of graphene and the radial distribution function of FGs and the PVA chains. However, the introduction of FGs destroys the graphene structure, which consequently reduces the intrinsic thermal conductivity. Furthermore, by adopting the effective medium approximation model and finite element method, there exists a critical graphene length where the overall thermal conductivities are equal for the functionalized and pristine graphene. Finally, the distribution state of graphene is emphasized to be more vital in determining the overall thermal conductivity than the generally accepted interfacial thermal conductivity.

The Interfacial Thermal Resistance Properties Of GNPs/Epoxy Thermally Conductive Composites By Molecular Dynamics Simulation

With the increasing power density and integration degree of electrical equipment, the problem of excess heat production is serious. Existing data show that the thermal management capability of electrical equipment is a key factor affecting the performance of electrical equipment. Therefore, the development of high thermal conductivity composites is an effective solution to improve the thermal management ability of equipment and extend the working life of equipment. With the purpose of enhancing the heat conduction of epoxy resin, graphene sheets (GNPs) with high thermal conductivity were added. Based on the reverse nonequilibrium molecular dynamics simulation (RNEMD) method, the thermal conductivity simulation of epoxy resin equipped with GNPs was carried out. The simulation results showed that the heat conductivity of epoxy resin equipped with GNPs had been greatly improved.

Highly thermally conductive polymer-based composites with 3D exfoliated BNNS/functionalized SiC networks prepared by rapid solidification and hot pressing

High thermal conductivity polymer-based packaging materials can achieve effective heat diffusion, which is of great significance for the performance and longevity of electronic devices. Exfoliated boron nitride nanosheets (s-BNNS) containing smaller particle sizes, fewer layers, and more hydroxyl groups were prepared by ball milling and strong ultrasonic treatment in this work. The functionalized SiC (m-SiC) was obtained by ternary blend organic silanol modification, which promoted the compatibility between fillers and fillers, as well as fillers and matrix. By a facile strategy of rapid solidification and hot pressing, s-BNNS were distributed between and on the surface of m-SiC fillers to form m-SiC/s-BNNS/polyamide 6/polyethylene terephthalate (PA6/PET) composite films with 3D thermally conductive networks. The thermal conductivity of m-SiC/s-BNNS/PA6/PET composite reached a superior 6.98 W/(m·K) at a filler loading 85 wt%, which was 124.67% higher than that of SiC/PA6/PET composite without 3D thermal network formation. More interestingly, reverse non-equilibrium molecular dynamics (RNEMD) simulations show that the hybrid SiC/BNNS filler greatly reduces the porosity within the composite compared to only one kind of filler, which in turn improves the composite's thermal conductivity.

A molecular dynamics simulation study on enhancement of thermal conductivity of bitumen by introduction of carbon nanotubes

• Thermal conductivity of bitumen was predicted by molecular dynamics simulation. • Carbon nanotubes can enhance the thermal conduction of bitumen/CNTs composites. • Interfacial thermal resistance inhibits the heat transfer at composite interface. • Conduction efficiency was affected by the length, diameter and alignment of CNTs. The thermal conductivity of bituminous concrete determines its ability to transfer heat in road pavement, and thus affects the microclimate near pavement surfaces. In this work, the reverse nonequilibrium molecular dynamics (RNEMD) simulation method was employed to study the thermal conductivity of bituminous materials for the first time. Three-dimensional bitumen and bitumen/carbon nanotubes (CNTs) composite models were constructed at the atomic level, and then followed by geometry optimization and simulated annealing. By imposing an energy flux on the molecular system, the temperature gradient and thermal conductivity were calculated. The simulated thermal conductivity shows a good agreement with test results, which suggests that the RNEMD method is suitable for predicting the thermal conductivity of bituminous materials. To investigate the effects of CNTs on the thermal conductivity of bitumen/CNTs composite, the length, diameter, dispersion and alignment of CNTs in composite were investigated. Simulation results indicated that CNTs can greatly improve the thermal conductivity of bitumen/CNTs composite, especially with long CNTs. Due to the interfacial thermal resistance, the conduction efficiency of composite failed to match the intrinsic thermal conductivity of CNTs. In addition, good dispersion and formation of interconnecting paths of CNTs are conducive to heat transport and could greatly improve the thermal conductivity of the composite.

Graphene multilayers nanoribbons with chirality from molecular dynamics

In this study, we performed reverse nonequilibrium molecular dynamics simulations (RNEMD) to deeply explore the structural and thermal properties of nanometer sized N-layered graphene nanoribbons (GNRs) with N = 2, 3, 4 and 5. The effect of stacking-types, edge chirality, system’s width, number of layers, temperature, Stone–Wales defects and dislocations are all investigated. The correlation between the interlayer distances and the cohesive energies of N-layer GNRs shows the smallest cohesive energy values for the systems exhibiting the largest interlayer distance. The stacking-type of the layers, namely the AA- and the AB-stacking, influences the thermal conductivity (κ) in a pair-impair dependence of the number of layers which is in good accordance with the change in interlayer distance. Moreover, the κ of AA-stacked GNRs, which are more symmetrical in their lattice structure, is higher than AB-GNRs where the phonon coupling becomes weaker due to the significant phonon mismatch between layers. This anisotropic behavior of κ also depends on the armchair and zigzag edge shape of the multilayer GNRs. System size results reveal that thermal conductivities follow an increasing trend with length and a decreasing behavior with width as well as temperature. Overall, this work would offer a deep understanding of the stability as well as thermal conductivity of multilayer graphene nanoribbons and widen the scope of their potential applications in future GNRs-based nanoelectronic and thermoelectric devices.

Thermal conductivity tensor of γ and ɛ -hexanitrohexaazaisowurtzitane as a function of pressure and temperature

Using reverse non-equilibrium molecular dynamics simulations, we have determined the dependences on temperature and pressure of the thermal conductivity tensors for the monoclinic γ and ɛ polymorphs of hexanitrohexaazaisowurtzitane (HNIW or CL20). A recently developed non-reactive force field [X. Bidault and S. Chaudhuri, RSC Adv. 9, 39649–39661 (2019)], designed to study polymorphism and phase transitions in CL20, is employed. The effects of temperature and pressure are investigated between 200 and 500 K and up to 0.5 GPa for γ-CL20 and 2 GPa for ɛ-CL20. In order to obtain the full thermal conductivity tensor, κij, for the monoclinic crystals, four distinct heat propagation directions are used. We find that κij for both polymorphs is more isotropic than for other energetic molecular crystals, including α- and γ-RDX, β-HMX, and PETN, with a maximum difference of 9.8% between orientations observed at 300 K and 0 GPa for γ-CL20 and a maximum difference of 4.8% for ɛ-CL20. The average thermal conductivity, κ̄, of ɛ-CL20 is 6.4% larger than that of γ-CL20 at 300 K and 0 GPa. Analytic linear functions of the inverse temperature and the pressure are provided, which fit the data well and can be used to predict the thermal conductivity of both polymorphs for any orientation, pressure, and temperature in and around the fitting range. Our predictions agree reasonably well with the limited available experimental data, for which the polymorph type is unknown.

Thermal transport of monolayer amorphous carbon and boron nitride

Amorphous materials feature localization of electrons and phonons that alter the electronic, mechanical, thermal, and magnetic properties. Here, we report calculations of the in-plane thermal conductivities of monolayer amorphous carbon and monolayer amorphous boron nitride, by reverse nonequilibrium molecular dynamics simulations. We find that the thermal conductivities of both monolayer amorphous carbon (MAC) and monolayer amorphous boron nitride (ma-BN) are about two orders of magnitude smaller than their crystalline counterparts. Moreover, the ultralow thermal conductivities are independent of the temperature and strain due to their extremely short heat carrier mean free paths. The relation between the structure disorder and the reduction of the thermal conductivity is analyzed in terms of the vibrational density of states and the participation ratio. The ma-BN shows strong vibrational localization across the frequency range, while the MAC exhibits a unique extended G* diffuson mode due to its sp2 hybridization and the broken E2g symmetry. The irregular vibrational patterns are also analyzed. The present results may enable potential applications of MAC and ma-BN in thermal management.

Thermal barrier coatings for cellulosic substrates: A statistically designed molecular dynamics study of the coating formulation effects on thermal conductivity

A central composite design (CCD) was employed to investigate the effects of cellulose nanocrystal (CNC), cellulose nanofiber (CNF), and relative free volume on the thermal barrier properties of a pigment-based coating for cellulosic substrates, composed of calcium carbonate and poly(styrene-co-methacrylic acid) binder. Average room-temperature thermal conductivity based on three replicates was selected as response and calculated for the different coating formulations using reverse non-equilibrium molecular dynamics (RNEMD) simulation with the Müller-Plathe algorithm. The effects of CNC and relative free volume fractions on the thermal conductivity of the coating were found to be significant, while that of the CNF volume fraction was insignificant. Overall, relative free volume fraction (porosity) had much larger impact on thermal conductivity than CNC volume fraction. Moreover, a weak interaction was observed between these two significant factors. A pore size distribution analysis and average pore size calculation for the coatings (∼5.25 Å for the low and ∼6.50 Å for the high relative free volume fraction) did not reveal any significant effect of CNC on these properties at either the low or high relative free volume fraction. It is speculated that larger CaCO3-CNC interfacial phonon scattering at the low relative free volume fraction leads to the above observations.

Heat transport in long-ranged Fermi-Pasta-Ulam-Tsingou-type models.

We perform a detailed study of heat transport in one-dimensional long-ranged anharmonic oscillator systems, such as the long-ranged Fermi-Pasta-Ulam-Tsingou model. For these systems, the long-ranged anharmonic potential decays with distance as a power law, controlled by an exponent δ≥0. For such a nonintegrable model, one of the recent results that has captured quite some attention is the puzzling ballisticlike transport observed for δ=2, reminiscent of integrable systems. Here, we first employ the reverse nonequilibrium molecular dynamics simulations to look closely at the δ=2 transport in three long-ranged models and point out a few problematic issues with this simulation method. Next, we examine the process of energy relaxation, and find that relaxation can be appreciably slow for δ=2 in some situations. We invoke the concept of nonlinear localized modes of excitation, also known as discrete breathers, and demonstrate that the slow relaxation and the ballisticlike transport properties can be consistently explained in terms of a novel depinning of the discrete breathers that makes them highly mobile at δ=2. Finally, in the presence of quartic pinning potentials we find that the long-ranged model exhibits Fourier (diffusive) transport at δ=2, as one would expect from short-ranged interacting systems with broken momentum conservation. Such a diffusive regime is not observed for harmonic pinning.

Thermal conductivity tensor of β-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (β-HMX) as a function of pressure and temperature

We have used reverse non-equilibrium molecular dynamics (RNEMD) simulations to determine the full thermal conductivity tensor for the monoclinic high explosive crystal β-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (β-HMX). In order to do so for the monoclinic crystal, four directions for heat propagation are used. Effects of the temperature and pressure are investigated between 200 and 500 K and 0 and 5 GPa, respectively, which approximately covers the range where the β polymorph is stable. Simulations are carried out with the Smith–Bharadwaj non-reactive empirical potential [Smith and Bharadwaj, J. Phys. Chem. B 103, 3570 (1999)], which is known to reproduce well the thermo-elastic properties of HMX. Our results indicate that the thermal conductivity, κ, is highly anisotropic, with 36% difference between the two extreme values at 300 K and 0 GPa. A simple function is used to interpolate κ in the pressure-temperature regime considered in this study, which can be used in continuum models. The results from RNEMD simulations compare well with available experimental results from the literature and allow the determination of κ for any direction and temperature and pressure within or around the fitting interval.

Influence of Surface Defects on the Thermal Conductivity of Hexagonal Boron Nitride/Poly(dimethylsiloxane) Nanocomposites: A Molecular Dynamics Simulation.

In this simulation, the reverse nonequilibrium molecular dynamics simulation is employed to explore how the surface defects in hexagonal boron nitride (h-BN) influence the thermal conductivity of poly(dimethylsiloxane) (PDMS)-based composites. First, the interfacial thermal conductivity and the intrinsic thermal conductivity of h-BN are obtained by tuning the defect density, the inhomogeneity of the defect distribution, and the number of h-BN layers. The defects enhance the interfacial thermal conductivity, especially for h-BNs with high inhomogeneity of the defect distribution and multilayer. However, the intrinsic thermal conductivity of h-BN is declined significantly by the defects. They can be explained well by the vibrational density of states of PDMS and h-BNs and their overlap. Then, by combining the effective medium approximation model with the simulation, the overall thermal conductivity of composites is obtained. It exhibits a gradual decrease with increasing defect density or reducing the inhomogeneity of the defect distribution. Meanwhile, the enhancement extent of the overall thermal conductivity by improving the concentration and size of h-BNs depends on the defect density and the defect distribution. Finally, the comparison between the simulation and experiment is discussed. In summary, our work provides some valuable insights into how the defect density, the defect distribution, and the number of layers influence the thermal conductivity of the PDMS-based composite.

Rheological mechanism of polymer nanocomposites filled with spherical nanoparticles: Insight from molecular dynamics simulation

It is very crucial to understand the rheological behavior of polymer nanocomposites (PNCs) on the molecular level, which is very important for their processing and application. Thus, in this work the reverse nonequilibrium molecular dynamics simulation is employed to explore the rheological property of PNCs by tuning the volume fraction of nanoparticle (NP), the polymer-NP interaction and the NP size. The shear viscosity (η~γ˙-m) exhibits a power law with the shear rate where m varies from 0.42 to 0.53 at the high shear rates. By adopting the Carreau-Yasuda model, the calculated zero-shear viscosity gradually rises with increasing the volume fraction of NP, the polymer-NP interaction or reducing the NP size. This is attributed to the strong adsorption of chains by NPs and the formed network, which leads to the retarded dynamics. In addition, both the first and second normal stress differences also show the power laws on the shear rate. The chains are gradually extended as the increase of the shear rate, which is characterized by the mean-square end-to-end distance and the mean square radius of gyration. Especially, the evolution process of the NP network and the polymer-NP network is analyzed to deeply understand the shear thinning behavior. The number of the direct contact structure of NPs increases while the number of the polymer-NP bridged structure is reduced. This is further proved by the increase of the formation probability of the NP network and the decrease of the polymer-NP interaction energy. Finally, the chain dynamics is found to be enhanced due to the shear flow. In summary, this work provides a further understanding on the mechanism of the shear thinning of PNCs on the molecular level.

Thermal transport enhancement resolution for graphene/Si and graphene/SiC interfaces

Interfacial thermal transport property between graphene and semiconductor is an important factor affecting heat dissipation of graphene based semiconductor devices. Here, we investigate thermal transport across graphene/Si and graphene/SiC interfaces using reverse non-equilibrium molecular dynamics simulations, and phonon vibrational density of states are calculated to reveal the mechanism of enhancement of interfacial thermal conductance. Results show that for van der Waals bonded interfaces, the interfacial thermal conductance between graphene and Si is obviously higher, while for covalently bonded interfaces, the interfacial thermal conductance between graphene and SiC is higher. Different to the graphene/SiC interface, interfacial thermal conductances of graphene/Si interfaces can benefit from the increasing temperature, which is because the phonon matching between graphene and Si as well as the interfacial phonon inelastic scattering are improved under higher temperatures. The results are excepted to help promote the understanding of interfacial thermal transport between graphene and semiconductors and provide theoretical basis for the design and modification of related interfaces in graphene based semiconductor devices.

Designing high thermal conductivity of polydimethylsiloxane filled with hybrid h-BN/MoS2 via molecular dynamics simulation

With the rapid development of modern electronic technology, addressing the heat dissipation problem of devices has become more and more urgent. Herein, the effects of molybdenum disulfide (MoS2) and hybrid hexagonal boron nitride (h-BN)/MoS2 fillers on the thermal conductivity of polydimethylsiloxane (PDMS) were investigated by reverse non-equilibrium molecular dynamics (RNEMD) simulation with fully atomistic model. Firstly, we simulated the thermal conductivity of MoS2 and BN fillers. It was found that the thermal conductivity of the two fillers enhanced with the increase of their sizes. The intrinsic thermal conductivity of MoS2 and BN obtained via the extrapolation were 52 W/(m·K) and 606 W/(m·K) separately. For 1–5 layers, the number of layers has almost no effect on the thermal conductivity of MoS2, but as the number of layers increase, the thermal conductivity of BN first decreases and then reaches a plateau. Then, we studied the thermal conductivity of the PDMS-based composites. Due to the existence of holes in the PDMS/MoS2 system, the thermal conductivity of PDMS/MoS2 composites is not much improved compared with that of PDMS. Therefore, we then introduced a hybrid BN/MoS2 filler into the composite to solve the void problem in the system. The results proved that this method was effective. The introduction of the hybrid BN/MoS2 filler effectively promoted the dispersion of the two fillers in the PDMS matrix and greatly reduced the holes in the composites. Compared with the composites filled with only one kind of filler, PDMS/BN/MoS2 composites possess better thermal conductivity. The most surprising finding is that there exists an optimal loading ratio of the two fillers, and the thermal conductivity of the composite reached the maximum when the mass ratio of the two fillers is approximately 1:1, attributed to the change of the volume fraction of holes (Φ). In addition, with the increase of hybrid BN/MoS2 filler content, the thermal conductivity of the composites is also increasing. The oscillating shear can also promote the orientation of the filler along the shear direction and improve the thermal conductivity of composites along that direction. Therefore, composites based on hybrid BN/MoS2 nano-fillers can be used to improve the thermal conductivity of insulating polymer materials. The findings should shed some light on the design and preparation of polymer composites with excellent thermal conductivity and electrical insulation properties.

Density functional study of non-isothermal hard sphere fluids

ABSTRACT Using a version of dynamical density functional theory, we explore a microscopic structure of hard-sphere fluids in the presence of a temperature gradient. When combined with the assumption of local equilibrium, this approach predicts the density profile in confinement and in bulk both in very good overall agreement with the results from the reverse non-equilibrium molecular dynamics simulation, which we used to impose a temperature gradient. Thus, the assumption of local equilibrium is found to be surprisingly accurate down to a microscopic scale even under a large temperature gradient. An oscillatory density profile, indicating the layering of particles, was observed in bulk as well as in confinement. This behaviour in the latter is well known and results from packing of hard spheres next to a wall. In the former, the oscillation is seen to emanate from the point of sharp change in temperature. However, our theoretical predictions greatly exaggerate the amplitude of oscillation when the temperature exhibits a sharp change over a very small distance.

Relating the structure and dynamics of ionic liquids under shear by means of reverse non-equilibrium molecular dynamics simulations.

The effect of the shear rate on the viscosity and the structure of 1-ethyl-3-methylimidazolium based ionic liquids with three different anions (tetrafluoroborate, dicyanamide, and bis(trifluoromethylsulfonyl)imide) was studied by means of reverse non-equilibrium molecular dynamics (RNEMD) simulations using a polarizable force field. The three liquids display a Newtonian plateau followed by a shear thinning regime at shear rates of the order of GHz. Even though the main features of the liquid structure remains under shear, systematic changes were noticed at the GHz rates, with coordination shells becoming more diffuse as noticed by the reduction in the difference between consecutive maxima and minima in the radial distribution function. Interestingly, these structural changes with the shear rate can be precisely fitted using the Carreau equation, which is a well-known expression for the shear rate dependence of the viscosity. The fitting parameters for different distributions can be used to explain qualitatively the shear thinning behavior of these liquids. In the GHz range, the cations and, in a minor extension, some anions, tend to assume preferentially a parallel orientation with the flux, which contributes to the shear thinning behavior and may have consequences for adhesion in applications as lubricants.

Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures

Graphene based van der Waals heterostructures (vdWHs) have gained substantial interest recently due to their unique electrical and optical characteristics as well as unprecedented opportunities to explore new physics and revolutionary design of nanodevices. However, the heat conduction performance of these vdWHs holds a crucial role in deciding their functional efficiency. In-plane and out-of-plane thermal conduction phenomena in graphene/2D-SiC vdWHs were studied using reverse non-equilibrium molecular dynamics simulations and the transient pump-probe technique, respectively. At room temperature, we determined an in-plane thermal conductivity of ~ 1452 W/m-K for an infinite length graphene/2D-SiC vdWH, which is superior to any graphene based vdWHs reported yet. The out-of-plane thermal resistance of graphene → 2D-SiC and 2D-SiC → graphene was estimated to be 2.71 × 10−7 km2/W and 2.65 × 10−7 km2/W, respectively, implying the absence of the thermal rectification effect in the heterobilayer. The phonon-mediated both in-plane and out-of-plane heat transfer is clarified for this prospective heterobilayer. This study furthermore explored the impact of various interatomic potentials on the thermal conductivity of the heterobilayer. These findings are useful in explaining the heat conduction at the interfaces in graphene/2D-SiC vdWH and may provide a guideline for efficient design and regulation of their thermal characteristics.