Calculation of Thermophysical Properties for CO₂ Gas Using an Ab Initio Potential Model
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.
Z. Liang and H. Tsai, "Calculation of Thermophysical Properties for CO₂ Gas Using an Ab Initio Potential Model," Molecular Physics, Taylor & Francis, Jan 2010.
The definitive version is available at https://doi.org/10.1080/00268971003670873
Mechanical and Aerospace Engineering
Keywords and Phrases
Ab Initio; CO2 Gas; Molecular Dynamics; Thermophysical Properties
Article - Journal
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