Title

Molecular Dynamics Simulations of Self-Diffusion Coefficient and Thermal Conductivity of Methane At Low and Moderate Densities

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

Library of Congress Subject Headings

Methane
Molecular dynamics
Vibration

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2010 Elsevier, All rights reserved.


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