Transition events in butane simulations

Similarities across models

Daniel Zuckerman, Thomas B. Woolf

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

A spectrum of simulations was used to study molecular transition events in butane, which is the simplest alkane with a dihedral degree of freedom. The all-atom butane was studied in explicit water and acetic acid. The butane event-duration distributions and reaction-coordinate speed profiles were compared with those for one dimensional stochastic systems with white and colored noise. The distribution of transition event durations appeared to be universal across dynamics, solvent and potential type. The reaction coordinate speed profiles of butane transitions also displayed an accelerating trend.

Original languageEnglish (US)
Pages (from-to)2586-2591
Number of pages6
JournalJournal of Chemical Physics
Volume116
Issue number6
DOIs
StatePublished - Feb 8 2002
Externally publishedYes

Fingerprint

butanes
simulation
Alkanes
Stochastic systems
profiles
white noise
acetic acid
Acetic Acid
alkanes
degrees of freedom
trends
Atoms
acids
butane
Water
water
atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Transition events in butane simulations : Similarities across models. / Zuckerman, Daniel; Woolf, Thomas B.

In: Journal of Chemical Physics, Vol. 116, No. 6, 08.02.2002, p. 2586-2591.

Research output: Contribution to journalArticle

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