Equilibrium molecular dynamics determination of thermal conductivity for multi-component systems
Journal Name: Journal of Applied Physics
Volume: 112
Issue: 5
Page: 054310
Year: 2012
List of Authors:
Hasan Babaei, Pawel Keblinski, Jay M. Khodadadi
Abstract
We perform the equilibrium molecular dynamics (EMD) determination of thermal conductivity via
the Green-Kubo method for several multi-component systems including gas and liquid mixtures,
solid nanoparticle liquid suspension (nanofluids), and a solid alloy. The results are compared
against those obtained with the application of the heat source and sink and determination of
thermal conductivity from non-equilibrium molecular dynamics (NEMD) and the Fourier’s Law.
We demonstrate that the proper definition of the heat current in the equilibrium simulations leads
to the consistency between the results obtained using the equilibrium and non-equilibrium
simulations. In particular, EMD simulations, in agreement with NEMD results, do not predict any
significant thermal conductivity enhancement for well-dispersed nanofluids.