Calculation of Thermophysical Properties for CO2 Gas using an Ab Initio Potential Model

Author

Zhi Liang, Missouri University of Science and TechnologyFollow

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

Recommended Citation

Z. Liang, "Calculation of Thermophysical Properties for CO2 Gas using an Ab Initio Potential Model," Molecular Physics, vol. 108, no. 10, pp. 1285 - 1295, Taylor and Francis Group; Taylor and Francis, May 2010.

The definitive version is available at https://doi.org/10.1080/00268971003670873

Department(s)

Mechanical and Aerospace Engineering

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

2010-05-20