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

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.
Authors:
 [1] ;  [2] ;  [1]
  1. Department of Chemistry, Chemical Physics Section, Imperial College London, London SW7 2AZ (United Kingdom)
  2. (Norway)
Publication Date:
OSTI Identifier:
22253652
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; EQUILIBRIUM; FLUIDS; HEAT TRANSFER; HYPOTHESIS; MOLECULAR DYNAMICS METHOD; SIMULATION; TEMPERATURE GRADIENTS; THERMAL CONDUCTIVITY