Title

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

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.

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