Note: local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations

F Bresme; J Armstrong

doi:10.1063/1.4858434

Note: local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations

J Chem Phys. 2014 Jan 7;140(1):016102. doi: 10.1063/1.4858434.

Authors

F Bresme¹, J Armstrong¹

Affiliation

¹ Department of Chemistry, Chemical Physics Section, Imperial College London, London SW7 2AZ, United Kingdom.

PMID: 24410242
DOI: 10.1063/1.4858434

Abstract

We report non-equilibrium molecular dynamics simulations of heat transport in models of molecular fluids. We show that the "local" thermal conductivities obtained from non-equilibrium molecular dynamics simulations agree within numerical accuracy with equilibrium Green-Kubo computations. Our results support the local equilibrium hypothesis for transport properties. We show how to use the local dependence of the thermal gradients to quantify the thermal conductivity of molecular fluids for a wide range of thermodynamic states using a single simulation.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Molecular Dynamics Simulation*
Temperature*