Transition Events in Butane Simulations: Similarities Across Models
Chemical Physics
2009-11-07 v1
Abstract
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.
Cite
@article{arxiv.physics/0107067,
title = {Transition Events in Butane Simulations: Similarities Across Models},
author = {Daniel M. Zuckerman and Thomas B. Woolf},
journal= {arXiv preprint arXiv:physics/0107067},
year = {2009}
}
Comments
18 pages, 6 figures