Collisional energy transfer in polyatomic molecules at high temperatures: Master equation analysis of vibrational relaxation of shock-heated alkanes

Abstract

Collisional energy transfer plays an important role in unimolecular reaction kinetics. This Letter presents classical trajectory calculations of the energy transfer processes in collisions between selected alkanes (ethane, propane, isobutane, and neopentane) and krypton at high temperature. The primary aim of this study was to elucidate the validity of the predicted energy transfer parameters by performing master equation analyses of their vibrational relaxation times and comparing the predicted values with the available experimental data. The results demonstrate the ability of classical trajectory calculations to accurately predict the parameters for vibrational energy transfer.