Application of the Monte Carlo method to modeling of kinetic processes with the participation of polyatomic molecules and clusters: 1. Kinetics of energy transfer during collisions of polyatomic molecules
Is. Zaslonko et Yk. Karasevich, Application of the Monte Carlo method to modeling of kinetic processes with the participation of polyatomic molecules and clusters: 1. Kinetics of energy transfer during collisions of polyatomic molecules, KINET CATAL, 41(3), 2000, pp. 300-306
The Monte Carlo method was used to model the collisional energy transfer fo
r polyatomic molecules within the framework of the statistical theory of re
actions. A model describing energy transfer through the formation of a stat
istical collisional complex was suggested. It was assumed that the total en
ergy of the complex was randomized in the course of collisions and statisti
cally distributed among the internal and translational degrees of freedom.
The method was verified by comparing the equilibrium distribution functions
for the vibrational, rotational, and total energies of the molecule. The m
ean energy portion and the root-mean-square energy portion transferred per
collision, as functions of the total molecular energy, were determined. The
relaxation parameters of the population distribution over energy after a s
harp increase in the bath-gas temperature were calculated.