Determination of thermal conductivities in liquids by identifying heat transport in nonequilibrium MD simulations

Abstract

A new method for efficient and robust determination of thermal conductivity in liquids is presented. The method is based on the search for an optimal agreement between the analytical solution of the heat transfer in a continuum model described by Fourier law and the relaxation of thermal inhomogeneity simulated by nonequilibrium MD simulations. Our approach exploits a transient regime in which a system relaxes towards equilibrium after the introduction of a small temperature perturbation in a spatially confined part of the system. The applicability of this new method is demonstrated on liquid argon and two water models, the mW and SPC models.