Molecular dynamics simulations of the thermal conductivity of fluids

ORAL

Abstract

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)

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Presenters

  • Marcello Puligheddu

    University of Chicago

Authors

  • Marcello Puligheddu

    University of Chicago

  • Giulia Galli

    Institute for Molecular Engineering, University of Chicago, Univ of Chicago, University of Chicago, Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago, Chicago, IL, United States and Materials Science Division, Argonne National Laboratory, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, Univ of Chicago