Thermochemical nonequilibrium analysis of O2+Ar based on state-resolved kinetics

Abstract

The thermochemical nonequilibrium of the three lowest lying electronic states of molecular oxygen, O2(X3Σg-,a1Δg,b1Σg+), through interactions with argon is studied in the present work. The multi-body potential energy surfaces of O2+Ar are evaluated from the semi-classical RKR potential of O2 in each electronic state. The rovibrational states and energies of each electronic state are calculated by the quantum mechanical method based on the present inter-nuclear potential of O2. Then, the complete sets of the rovibrational state-to-state transition rate coefficients of O2+Ar are calculated by the quasi-classical trajectory method including the quasi-bound states. The system of master equations constructed by the present state-to-state transition rate coefficients are solved to analyze the thermochemical nonequilibrium of O2+Ar in various heat bath conditions. From these studies, it is concluded that the vibrational relaxation and coupled chemical reactions of each electronic state needs to be treated as a separate nonequilibrium process, and rotational nonequilibrium needs to be considered at translational temperatures above 10,000K.