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Article
Calculation of Thermophysical Properties for CO₂ Gas Using an Ab Initio Potential Model
Molecular Physics
  • Z. Liang
  • Hai-Lung Tsai, Missouri University of Science and Technology
Abstract

The density, isochoric heat capacity, shear viscosity and thermal conductivity of CO₂ gas in the pressure range of 1-50 atm and 300 K are calculated based on a five-centre potential model obtained from ab initio calculations of the intermolecular potential of a CO₂ dimer. The quantum effects of the intramolecular motion are included in a model by the Monte Carlo (MC) Method. Without using any experimental data, the present model achieves excellent agreements between the calculated thermophysical properties and experimental data for all simulated CO₂ densities except the highest one at 135 kg/m3 (3 mol/L). The contributions of potential to the thermophysical properties of the moderate dense CO₂ gas and their dependence on density are investigated in detail. © 2010 Taylor and Francis.

Department(s)
Mechanical and Aerospace Engineering
Keywords and Phrases
  • Ab Initio,
  • CO2 Gas,
  • Molecular Dynamics,
  • Thermophysical Properties
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2010 Taylor & Francis, All rights reserved.
Publication Date
1-1-2010
Publication Date
01 Jan 2010
Citation Information
Z. Liang and Hai-Lung Tsai. "Calculation of Thermophysical Properties for CO₂ Gas Using an Ab Initio Potential Model" Molecular Physics (2010) ISSN: 0026-8976
Available at: http://works.bepress.com/hai-lung-tsai/37/