The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations

Nirvana B. Caballero, Mariano Zuriaga, Marcelo Carignano, Pablo Serra

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a very similar way. The only differences occur at very short molecular separations, which are shown to be very rare. The rotational dynamics was explored using time correlation functions of the molecular bonds. We found that the relaxation dynamics corresponds to an isotropic diffusive mode for the liquid phase but departs from this behavior as the temperature is decreased and the system transitions into the plastic phase.

Original languageEnglish
Article number094515
JournalJournal of Chemical Physics
Volume136
Issue number9
DOIs
Publication statusPublished - 7 Mar 2012
Externally publishedYes

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Molecular Dynamics Simulation
Plastics
Molecular dynamics
liquid phases
plastics
molecular dynamics
Computer simulation
Liquids
chemical bonds
simulation
Crystalline materials
Temperature
liquids
temperature

ASJC Scopus subject areas

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

Cite this

The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations. / Caballero, Nirvana B.; Zuriaga, Mariano; Carignano, Marcelo; Serra, Pablo.

In: Journal of Chemical Physics, Vol. 136, No. 9, 094515, 07.03.2012.

Research output: Contribution to journalArticle

Caballero, Nirvana B. ; Zuriaga, Mariano ; Carignano, Marcelo ; Serra, Pablo. / The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations. In: Journal of Chemical Physics. 2012 ; Vol. 136, No. 9.
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