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)

*This work was supported by MICCoM, as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, under grant DOE/BES 5J-30161-0010A.

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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