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Transition events in butane simulations: Similarities across models

2002; American Institute of Physics; Volume: 116; Issue: 6 Linguagem: Inglês

10.1063/1.1433501

1520-9032

Daniel M. Zuckerman, Thomas B. Woolf,

Advanced Chemical Physics Studies

From a variety of long simulations of all-atom butane using both stochastic and fully solved molecular dynamics, we have uncovered striking generic behavior that 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.