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Calculation of Thermophysical Properties for CO2 Gas using an Ab Initio Potential Model
Molecular Physics
  • Zhi Liang, Missouri University of Science and Technology
  • 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
Comments
Office of Naval Research, Grant N00014-05-1-0432
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2023 Taylor and Francis Group; Taylor and Francis, All rights reserved.
Publication Date
1-1-2010
Publication Date
01 Jan 2010
Citation Information
Zhi Liang and Hai-Lung Tsai. "Calculation of Thermophysical Properties for CO2 Gas using an Ab Initio Potential Model" Molecular Physics Vol. 108 Iss. 10 (2010) p. 1285 - 1295 ISSN: 1362-3028; 0026-8976
Available at: http://works.bepress.com/hai-lung-tsai/31/