Molecular dynamics simulation of collision-induced absorption spectra of neon-krypton mixture thin layer confined between graphite walls

Abstract

Molecular dynamics (MD) simulations have been used to calculate interaction-induced absorption spectra of neon-krypton mixture confined between graphite plates. The continuous phenomenological model with parameters fitted to couple clusters (CC) quantum mechanical method has been applied to calculate collision-induced dipole moments. The collision-induced dipole moment correlation functions and its 2, 3, 4-body contributions of Ne-Kr binary mixture at three temperatures have been calculated and analyzed. The dynamics of neon and krypton atoms between graphite slabs have been investigated by the mean square displacement functions and z-profile functions. The phase separation between neon and krypton has been observed at T=100K in the direction perpendicular to the graphite surface. We have found that collision-induced absorption spectra reflect the mobility of noble gas atoms in binary mixture between graphite slabs.