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

Journal Article · Tue Jan 07 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4858434· OSTI ID:22253652

Bresme, F., E-mail: [e-mail] ^[1]; Department of Chemistry, Norwegian University of Science and Technology, Trondheim ^[2]; Armstrong, J., E-mail: [e-mail] ^[1]

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1. Department of Chemistry, Chemical Physics Section, Imperial College London, London SW7 2AZ (United Kingdom)
2. (Norway)

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.

• OSTI ID: 22253652
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACCURACY
EQUILIBRIUM
FLUIDS
HEAT TRANSFER
HYPOTHESIS
MOLECULAR DYNAMICS METHOD
SIMULATION
TEMPERATURE GRADIENTS
THERMAL CONDUCTIVITY