Transport coefficients of isotopic mixtures of noble gases based on ab initio potentials

• Published in: Physical chemistry chemical physics : PCCP 2021-08, Vol.23 (31), p.16664-16674
• Main Authors: Sharipov, Felix, Benites, Victor J.
• Format: Article
• Language: English
• Subjects: Argon; Atomic properties; Composition; Diffusion coefficient; Errors; Heat conductivity; Heat transfer; Isotopes; Krypton; Neon; Polynomials; Rare gases; Room temperature; Self diffusion; Sheets; Thermal conductivity; Thermal diffusion; Transport properties; Viscosity; Xenon
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d1cp01971f

The transport coefficients such as viscosity, thermal conductivity, diffusion and thermal diffusion of neon, argon, krypton, and xenon are computed for a wide range of temperatures taking into consideration their real isotopic compositions. A new concept of isotopic thermal diffusion factor is introduced and calculated. The Chapman–Enskog method based on the 10th order approximation with respect to the Sonine polynomial expansion is applied. Ab initio potentials of interatomic interactions are employed to compute the transport cross-sections as they are part of the coefficient expressions. To study the influence of the isotopic composition, the same transport coefficients have been calculated for the single gases having an average atomic mass. The estimated numerical error of the present results is a function of the temperature and is different for each coefficient. At the room temperature, the relative numerical error of viscosity, thermal conductivity and diffusion coefficient is on the order of 10 −6 . The numerical error of the thermal diffusion factor affects the fifth decimal digit. The influence of the isotopic composition on viscosity and thermal conductivity depends on the gas species. It is negligible for argon and significant (about 0.02%) for xenon, while neon and krypton are weakly affected by the isotopic composition. The diffusion coefficient for each pair of isotopes differs from the corresponding self-diffusion coefficient by about 3%. The thermal diffusion factor of each isotope differs from the thermal self-diffusion factor in the third decimal digit.