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Temporal dependence of collisional energy transfer by quasiclassical trajectory calculations of the toluene-argon system

journal contribution
posted on 2023-09-11, 05:09 authored by V. Bernshtein, Kieran LimKieran Lim, I. Oref


The average energy transferred per collision and its dependence on collision duration were evaluated by using quasiclassical trajectory calculations with valance force field intramolecular potential for toluene and pairwise Lennard-Jones intermolecular potential for argon-toluene interactions. The average energy transferred in up, down, and overall collisions were sorted according to the duration of the collisions. It was found that, on average, collision durations, for collisions lasting longer than zero, are 0.68 and 0.23 ps at 300 and 1500 K, respectively, and this is the time in which energy transfer takes place. Most collisions of duration longer than 0 are impulsive, and the number of complex-forming collisions is negligible. The average minimal distance at which the collisional event manifests itself in internal energy change in the molecule is similar to 0.31 nm at both 300 and 1500 K. One in 800 collisions is a supercollision. The implications of these findings on energy transfer models are discussed.


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