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

Research output: Contribution to journalArticle

8 Citations (Scopus)

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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Molecular dynamics
plastics
molecular dynamics
Plastics
Computer simulation
simulation
Solid electrolytes
solid electrolytes
dynamic characteristics
Cations
Melting
coverings
Positive ions
melting
Crystalline materials
cations
Crystals
crystals
Temperature
temperature

ASJC Scopus subject areas

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

Cite this

Structure and dynamics of [PF6][P1,2,2,4] from molecular dynamics simulations. / Carignano, Marcelo.

In: Journal of Physical Chemistry B, Vol. 117, No. 48, 05.12.2013, p. 15176-15183.

Research output: Contribution to journalArticle

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