Calculations of the thermophysical properties of binary mixtures of noble gases at low density from ab initio potentials

Abstract

Interaction potentials determined ab initio from quantum mechanics were used to calculate the thermophysical properties of six binary mixtures of noble gases: helium–neon, helium–argon, helium–krypton, neon–argon, neon–krypton and argon–krypton. From the ab initio potentials, the second pressure virial coefficient, the binary diffusion coefficient and the thermal diffusion factor were computed for the considered binary mixtures at low density in the temperature range 100–5000 K employing well-established formulas in statistical thermodynamics and the kinetic theory of dilute gases. In all cases, while not as good as that for pure noble gases, close agreement between experimental data and the theoretically calculated values shows that ab initio potentials are reliable for the calculation of accurate thermophysical properties of binary mixtures of noble gases over a wide temperature range.