Dynamic heterogeneities of translational and rotational motion of a molecular glass former from computer simulations

J. Qian, R. Hentschke, A. Heuer

Research output: Contribution to journalArticle

Abstract

We employ classical molecular dynamics simulations to study the rotational and translational dynamics of propylene carbonate. The homogeneous and heterogeneous contributions to the nonexponential relaxation are studied. The non-Gaussian parameter is found to be strongly correlated with the degree of heterogeneity. Furthermore the coupling between translational and rotational motion is investigated. A dimensionless coupling constant is introduced which is found to increase with increasing time scale and decreasing temperature.

Original languageEnglish (US)
Pages (from-to)4514-4522
Number of pages9
JournalJournal of Chemical Physics
Volume110
Issue number9
DOIs
StatePublished - Mar 1 1999

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ASJC Scopus subject areas

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

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