Atomistic simulation of structure and dynamics of the plastic crystal diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate.

doi:10.1063/1.4811179

Paper

Atomistic simulation of structure and dynamics of the plastic crystal diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate.

Published Jun 25, 2013 · Fangfang Chen, Liyu Jin, S. W. D. Leeuw

The Journal of chemical physics

Q1 SJR score

40

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1

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Abstract

Molecular dynamics simulations have been performed to investigate the interrelations between structures, transport mechanisms, and phase transitions of an organic ionic plastic crystal material, diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate ([P1,2,2,4][PF6]), in both solid and liquid phases. Examination of the temperature dependence of supercell parameters and radial distribution functions provides evidence of plastic phase transitions. Nonlinear increments of cell size within the temperature range 123-413 K are consistent with the plastic phase transitions identified from experimental analysis. The time- and temperature-dependent microstructure and dynamics have been intensively studied through analysis of trajectory files. The rotational motion and diffusion of the matrix ions are quantitatively analysed via rotational correlation functions and mean square displacements. We present new information on the evolution of molecular motions in different phases, and compare and contrast our findings with previously reported hypotheses based on nuclear magnetic resonance results. This work provides valuable information at an atomistic level to explain the experimental observations, which helps further understanding of the molecular motions underlying the plastic phase transitions.

Study Snapshot

Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate ([P1,2,2,4][PF6]) exhibits plastic phase transitions and nonlinear cell size increments, providing valuable atomistic insights into its structure and dynamics.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Paper

Atomistic simulation of structure and dynamics of the plastic crystal diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate.

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Citations

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