Revised Variable Soft Sphere and Lennard-Jones Model Parameters for Eight Common Gases up to 2200 K

AB Weaver and AA Alexeenko, JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 44, 023103 (2015).

DOI: 10.1063/1.4921245

Revised parameters for variable soft sphere (VSS) and Lennard-Jones (L-J) (6-12) models are presented for eight common gases in the temperature range 20-2200 K. The new parameters are based on a critical review of experimental measurements and ab-initio calculations of shear viscosity and self-diffusion coefficients. The optimized parameters are assessed relative to experimental measurements and ab-initio calculations of thermal conductivity. Results indicate most significant improvements for the VSS model occur when considering lighter gases where repulsive forces are more important. The agreement with transport property measurements for He gas extends to much higher temperatures using the revised parameters. The accuracy of the L-J model is more significantly improved when considering the heavier gases for which attractive forces are important over a wider temperature range. (C) 2015 AIP Publishing LLC.

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