Molecular dynamics simulations of the thermal conductivity of fluids*

We present a method to compute the thermal conductivity of fluids using molecular dynamics (MD) simulations in the presence of steady, non-homogenous temperature profiles. The method is a generalization of the approach to equilibrium MD recently applied to solids using empirical potentials and density functional theory (DFT)^[1]. Our formulation does not require the definition and calculation of energy densities and has much less stringent requirements, in terms of size and simulation length, than non-Equilibrium MD. We present results for a Lennard-Jones fluid and liquid water using empirical potentials and preliminary results using DFT.

[1] M. Puligheddu, F. Gygi and G. Galli, First Principles Simulations of Heat Transport, PRM 2017 (accepted)