Molecular simulation of Rayleigh-Brillouin scattering in binary gas mixtures and extraction of the rotational relaxation numbers.

Abstract

Rayleigh-Brillouin scattering (RBS) in gases has received considerable attention due to its applications in LIDAR (light detection and ranging) remote sensing and gas property measurements. In most cases, the RBS spectra in the kinetic regime are calculated based on kinetic model equations, which are difficult to be applied to complex gas mixtures. In this work, we employ two widely used molecular simulation methods, i.e., direct simulation Monte Carlo (DSMC) and molecular dynamics (MD), to calculate the spontaneous RBS spectra of binary gas mixtures. We validate these two methods by comparing the simulation results for mixtures of argon and helium with the experimental results. Then we extend the RBS calculations to gas mixtures involving polyatomic gases. The rotational relaxation numbers specific to each species pair in DSMC are determined by fitting the DSMC spectra to the MD spectra. Our results show that all the rotational relaxation numbers for air composed of N_{2} and O_{2} increase with temperature in the range of 300-750 K. We further calculate the RBS spectra for binary mixtures composed of N_{2} and one noble monatomic gas, and the simulation results show that the rotational relaxation of N_{2} is greatly affected by the mass of the noble gas atoms. This work demonstrates that RBS is a promising and alternative way to study the rotational relaxation process in gas mixtures.