Multiscale modeling of thermal properties of silicene using molecular dynamics

Abstract

Silicene sheet is prepared by atomistic multiscale modeling using molecular dynamics (MD) simulations to evaluate thermal properties of silicene at different temperatures and variable sample sizes. In this paper, by MD simulation study, we have estimated coefficient of linear and surface expansion between a temperature range from 318 K to 398 K, specific heat at constant volume and pressure, melting point, heat of fusion and thermal conductivity of silicene at different sample sizes by both equilibrium molecular dynamics (EMD) and non-equilibrium molecular dynamics (NEMD) approaches. The presented multiscale modeling approaches could guide experimental studies to design silicene sheet with required thermal properties for operation under specific conditions.