Modified Lennard-Jones potentials with a reduced temperature-correction parameter for calculating thermodynamic and transport properties: Noble gases and their mixtures (He, Ne, Ar, Kr, and Xe)

Abstract

The three-parameter Lennard-Jones (12 - 6) potential function is proposed to calculate thermodynamic property (second virial coefficient) and transport properties (viscosity, thermal conductivity, and diffusion coefficient) of noble gases (He, Ne, Ar, Kr, and Xe) and their mixtures at low density. Empirical modification is made by introducing a reduced temperature-correction parameter τ to the Lennard-Jones potential function for this purpose. Potential parameters (σ, ε, and τ) are determined individually for each species when the second virial coefficient and viscosity data are fitted together within the experimental uncertainties. Calculated thermodynamic and transport properties are compared with experimental data by using a single set of parameters. The present study yields parameter sets that have more physical significance than those of second virial coefficient methods and is more discriminative than the existing transport property methods in most cases of pure gases and of gas mixtures. In particular, the proposed model is proved with better results than those of the two-parameter Lennard-Jones (12 - 6) potential, Kihara Potential with group contribution concepts, and other existing methods. © 2013 Seung-Kyo Oh.