Structure and dynamics of [PF6][P1,2,2,4] from molecular dynamics simulations

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Abstract

Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate, [PF 6][P1,2,2,4], is an organic ionic plastic crystal with potential uses as a solid electrolyte in storage and light harvesting devices. In this work, we present a molecular dynamics simulation study for this material covering an extended temperature range, from 175 to 500 K. The simulations predict a transition from the crystalline to a semi plastic phase at 197 K, the onset of cation jump-like rotations at 280 K, a third transition at 340 K to a full plastic phase, and melting to 450 K. Overall, the simulations show a good agreement with the experimental findings, providing a wealth of detail in the structural and dynamic properties of the system.

Original languageEnglish
Pages (from-to)15176-15183
Number of pages8
JournalJournal of Physical Chemistry B
Volume117
Issue number48
DOIs
Publication statusPublished - 5 Dec 2013

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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