Transition Events in Butane Simulations: Similarities Across Models

Details Transition Events in Butane Simulations: Similarities Across Models Transition Events in Butane Simulations: Similarities Across Models

2001-07-27

arxiv.org/abs/physics/0107067v1

Physics

Chemical Physics

18 pages, 6 figures

Scientific paper

10.1063/1.1433501

From a variety of long simulations of all-atom butane using both stochastic and fully-solved molecular dynamics, we have uncovered striking generic behavior which also occurs in one-dimensional systems. We find an apparently universal distribution of transition event durations, as well as a characteristic speed profile along the reaction coordinate. An approximate analytic distribution of event durations, derived from a one-dimensional model, correctly predicts the asymptotic behavior of the universal distribution for both short and long durations.

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