Classical trajectory calculation of transport and relaxation properties for N2–Ne mixtures

Abstract

A detailed comparison of the predictive powers of two recently determined potential energy surfaces [J. Chem. Phys. 88, 5465 (1988); 89, 3505 (1988)] for the N2–Ne interaction has been carried out. In particular, the following has been tested: calculations using these two surfaces against experimental values of the total differential scattering cross section at 75.8 meV, the temperature dependence of the interaction second virial coefficient over the range 90 K to 323 K, the temperature dependence of the binary diffusion coefficient and the mixture viscosity over the range 280 K to 973 K, the mixture thermal conductivity at 300 K, and viscosity and thermal conductivity field-effects, rotational relaxation, and collision-broadening of the depolarized Rayleigh line over a restricted temperature range. Forty-five effective cross sections that determine the bulk transport and relaxation phenomena have been calculated by classical trajectory methods for temperatures varying from 77.5 K to 973 K. Second-approximation calculations of the mixture transport phenomena using these calculated cross sections give impressive agreement with the experimental results over a wide temperature range for both potential surfaces. While one potential gives better agreement with the scattering data, the second virial coefficient data, the bulk transport data, and the depolarized Rayleigh collision-broadening data than does the other potential, the opposite is true for the rotational relaxation and field-effect data.