Molecular Dynamics Simulations of Self-Diffusion Coefficient and Thermal Conductivity of Methane At Low and Moderate Densities
This article demonstrates a highly accurate molecular dynamics (MD) simulation of thermal conductivity of methane using an ab initio intermolecular potential. The quantum effects of the vibrational contribution to thermal conductivity are more efficiently accounted for in the present MD model by an analytical correction term as compared to by the Monte Carlo method. The average deviations between the calculated thermal conductivity and the experimental data are 0.92% for dilute methane and 1.29% for methane at moderate densities, as compared to approximately 20% or more in existing MD calculations. The results demonstrate the importance of considering vibrational contribution to the thermal conductivity which is mainly through the self-diffusion process.
Z. Liang and H. Tsai, "Molecular Dynamics Simulations of Self-Diffusion Coefficient and Thermal Conductivity of Methane At Low and Moderate Densities," Fluid Phase Equilibria, Elsevier, Oct 2010.
The definitive version is available at http://dx.doi.org/10.1016/j.fluid.2010.06.008
Mechanical and Aerospace Engineering
United States. Office of Naval Research
Keywords and Phrases
Transport Coefficients; Methane; Molecular dynamics; Vibration
Article - Journal
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