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Article
Molecular Dynamics Simulations of Self-Diffusion Coefficient and Thermal Conductivity of Methane At Low and Moderate Densities
Fluid Phase Equilibria
  • Zhi Liang
  • Hai-Lung Tsai, Missouri University of Science and Technology
Abstract

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.

Department(s)
Mechanical and Aerospace Engineering
Sponsor(s)
United States. Office of Naval Research
Keywords and Phrases
  • Transport Coefficients,
  • Methane,
  • Molecular dynamics,
  • Vibration
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2010 Elsevier, All rights reserved.
Publication Date
10-1-2010
Publication Date
01 Oct 2010
Citation Information
Zhi Liang and Hai-Lung Tsai. "Molecular Dynamics Simulations of Self-Diffusion Coefficient and Thermal Conductivity of Methane At Low and Moderate Densities" Fluid Phase Equilibria (2010) ISSN: 0378-3812
Available at: http://works.bepress.com/hai-lung-tsai/145/