Multiscale modeling of heat conduction in graphene laminates

TL;DR

This paper presents a multiscale modeling approach combining molecular dynamics and finite element methods to analyze and predict the effective thermal conductivity of graphene laminates, considering flake size effects.

Contribution

The study introduces a hierarchical multiscale method linking atomistic simulations with continuum modeling to evaluate thermal properties of graphene laminates.

Findings

Flake size significantly influences thermal conductivity.

The multiscale model aligns with experimental observations.

Thermal contact conductance between graphene sheets was quantified.

Abstract

We developed a combined atomistic-continuum hierarchical multiscale approach to explore the effective thermal conductivity of graphene laminates. To this aim, we first performed molecular dynamics simulations in order to study the heat conduction at atomistic level. Using the non-equilibrium molecular dynamics method, we evaluated the length dependent thermal conductivity of graphene as well as the thermal contact conductance between two individual graphene sheets. In the next step, based on the results provided by the molecular dynamics simulations, we constructed finite element models of graphene laminates to probe the effective thermal conductivity at macroscopic level. A similar methodology was also developed to study the thermal conductivity of laminates made from hexagonal boron-nitride (h-BN) films. In agreement with recent experimental observations, our multiscale modeling confirms that the flake size is the main factor that affects the thermal conductivity of graphene and h-BN laminates. Provided information by the proposed multiscale approach could be used to guide experimental studies to fabricate laminates with tunable thermal conduction properties.