Direct simulation Monte Carlo method based on ab initio potential: Recovery of transport coefficients of multi-component mixtures of noble gases

Abstract

The modeling of intermolecular collisions is the hardest and most time consuming part of the direct simulation Monte Carlo (DSMC) method. In order to reduce the computational cost of such modeling, lookup tables of deflection angle are calculated in the frame of quantum or classical theory of scattering. In the present work, the lookup tables for the noble gases, including helium-3, helium-4, neon, argon, krypton, and xenon, are calculated and provided in the supplementary material. The lookup tables for all possible mixtures of helium-4, neon, argon, and krypton are also provided. It is shown that the glancing collisions can be neglected reducing the computational cost without loss of numerical accuracy. Then, the lookup tables were revalidated via a recovery of the transport coefficients of multi-component mixtures, namely, viscosity, thermal conductivity, diffusion, and thermal diffusion. It is shown that the obtained tables recover the transport coefficients in a wide range of the temperature within the numerical error of the DSMC method.