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
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The Monte Carlo method was used to model the collisional energy transfer for polyatomic molecules within the framework of the statistical theory of reactions. A model describing energy transfer through the formation of a statistical collisional complex was suggested. It was assumed that the total energy of the complex was randomized in the course of collisions and statistically 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 mean 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 sharp increase in the bath-gas temperature were calculated.
KeywordsMonte Carlo Method Rotational Energy Polyatomic Molecule Vibrational Degree Equilibrium Distribution Function
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