Molecular theory of thermal conductivity of the Lennard-Jones fluid

The Journal of Chemical Physics
Afshin Eskandari NasrabadB C Eu

Abstract

In this paper the thermal conductivity of the Lennard-Jones fluid is calculated by applying the combination of the density-fluctuation theory, the modified free volume theory of diffusion, and the generic van der Waals equation of state. A Monte Carlo simulation method is used to compute the equilibrium pair-correlation function necessary for computing the mean free volume and the coefficient in the potential-energy and virial contributions to the thermal conductivity. The theoretical results are compared with our own molecular dynamics simulation results and with those reported in the literature. They agree in good accuracy over wide ranges of density and temperature examined in molecular dynamics simulations. Thus the combined theory represents a molecular theory of thermal conductivity of the Lennard-Jones fluid and by extension simple fluids, which enables us to compute the nonequilibrium quantity by means of the Monte Carlo simulations for the equilibrium pair-correlation function.

References

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Jul 21, 2006·The Journal of Physical Chemistry. B·Rozita LaghaeiByung Chan Eu
Jul 21, 2006·The Journal of Physical Chemistry. B·Afshin Eskandari NasrabadByung Chan Eu

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Citations

Jan 22, 2009·The Journal of Chemical Physics·Afshin Eskandari Nasrabad
Jun 28, 2013·The Journal of Chemical Physics·Jie SunHua Sheng Wang
Apr 25, 2008·The Journal of Chemical Physics·Afshin Eskandari Nasrabad
Sep 13, 2006·The Journal of Chemical Physics·Afshin Eskandari Nasrabad, Rozita Laghaei
Jul 16, 2008·The Journal of Chemical Physics·Afshin Eskandari NasrabadBehzad Haghighi
Jan 7, 2009·The Journal of Chemical Physics·Afshin Eskandari Nasrabad
Jun 9, 2014·The Journal of Chemical Physics·Vladimir G Baidakov, Sergey P Protsenko
Mar 19, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Jie SunHua Sheng Wang
Jun 27, 2019·The Journal of Physical Chemistry. B·Ian H BellJeppe C Dyre

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