Title

Prediction of the Transport Properties of a Polyatomic Gas

Abstract

An ab initio molecular potential model is employed in this paper to show its excellent predictability for the transport properties of a polyatomic gas from molecular dynamics simulations. A quantum mechanical treatment of molecular vibrational energies is included in the Green and Kubo integral formulas for the calculation of the thermal conductivity by the Metropolis Monte Carlo method. Using CO2 gas as an example, the fluid transport properties in the temperature range of 300-1000 K are calculated without using any experimental data. The accuracy of the calculated transport properties is significantly improved by the present model, especially for the thermal conductivity. The average deviations of the calculated results from the experimental data for self-diffusion coefficient, shear viscosity, thermal conductivity are, respectively, 2.32%, 0.71% and 2.30%.

Department(s)

Mechanical and Aerospace Engineering

Sponsor(s)

United States. Office of Naval Research

Keywords and Phrases

CO2; Ab Initio; Molecular Modeling; Transport Properties

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2010 Elsevier, All rights reserved.

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