TY - JOUR
T1 - Non-equilibrium molecular dynamics simulation as a method of calculating thermodynamic coefficients
AU - Matsubara, Hiroki
AU - Kikugawa, Gota
AU - Bessho, Takeshi
AU - Yamashita, Seiji
AU - Ohara, Taku
N1 - Funding Information:
This work was supported by the future pioneering program “ Research and Development of Thermal Management Materials and Technology ” commissioned by New Energy and Industrial Technology Development Organization (NEDO) of Japan. Numerical simulations were performed on the SGI Altix UV1000 and UV2000 at the Advanced Fluid Information Research Center, Institute of Fluid Science, Tohoku University.
Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2016/8/15
Y1 - 2016/8/15
N2 - A method is proposed in the present study, by which the specific heat at constant pressure, cp, and the thermal expansion coefficient, αp, at different temperatures along an isobar can be derived from a single run of non-equilibrium molecular dynamics (NEMD) at using a steady temperature gradient. This study aims to demonstrate the method and examine its validity in the NEMD simulation. For Lennard-Jones fluids, it is shown that the cp and αp obtained from the NEMD simulations are in good agreement with those calculated in a traditional manner from the equilibrium fluctuations. The results of the present study suggest that a NEMD simulation with heat conduction is useful not only to measure thermal conductivity but also to determine these thermodynamic coefficients. In particular, there is a possibility that the present method is applicable even to heterogeneous systems, to which the standard method is difficult to apply.
AB - A method is proposed in the present study, by which the specific heat at constant pressure, cp, and the thermal expansion coefficient, αp, at different temperatures along an isobar can be derived from a single run of non-equilibrium molecular dynamics (NEMD) at using a steady temperature gradient. This study aims to demonstrate the method and examine its validity in the NEMD simulation. For Lennard-Jones fluids, it is shown that the cp and αp obtained from the NEMD simulations are in good agreement with those calculated in a traditional manner from the equilibrium fluctuations. The results of the present study suggest that a NEMD simulation with heat conduction is useful not only to measure thermal conductivity but also to determine these thermodynamic coefficients. In particular, there is a possibility that the present method is applicable even to heterogeneous systems, to which the standard method is difficult to apply.
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U2 - 10.1016/j.fluid.2016.03.019
DO - 10.1016/j.fluid.2016.03.019
M3 - Article
AN - SCOPUS:84961907101
VL - 421
SP - 1
EP - 8
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
ER -