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Atomistic simulation of structure and dynamics of the plastic crystal diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate
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10.1063/1.4811179
/content/aip/journal/jcp/138/24/10.1063/1.4811179
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811179
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The structure of a [P][PF] ion pair, showing labels for non-hydrogen atoms. Selected vectors used for the rotational correlation function calculation are illustrated by the black arrows.

Image of FIG. 2.
FIG. 2.

Calculated average volume of supercell, compared with the experimentally measured DSC trace for [P][PF] as a function of temperature. The experimentally measured size at 123 K is marked with a star.

Image of FIG. 3.
FIG. 3.

Structures of the supercell in each phase, taken from the simulations.

Image of FIG. 4.
FIG. 4.

RDFs for pairs (a) P(1)–P(2) (anion–cation), (b) P(1)–P(1) (anion–anion), (c) P(2)–P(2) (cation–cation), and (d) F(1)–F(2) (anion–anion).

Image of FIG. 5.
FIG. 5.

Structural evolution of one cation-anion pair at increasing temperatures. The intermolecular hydrogen bonding interactions are shown by dotted lines (with a cutoff of 3.0 Å).

Image of FIG. 6.
FIG. 6.

Transport models predicted based on experimental study (top) and a 200 ps MD trajectory analysis (bottom). An explanation of the dominant molecular motions in each phase is summarized for the theoretical model.

Image of FIG. 7.
FIG. 7.

Rotation of vectors: (a) C(2)–C(3) and C(4)–C(5); (b) C(7)–C(8) and C(7)–C(9); and (c) P(2)–C(7) in cation; and (d) P(1)–F(1) and P(1)–F(2) in anion, for selected temperatures.

Image of FIG. 8.
FIG. 8.

Calculated MSDs of (a) P(1), (b) F(1), (c) P(2), and (d) C(3), C(5), and C(8) atoms at different temperatures.

Image of FIG. 9.
FIG. 9.

Calculated MSDs of anion atoms P(1) and F(1) at temperatures of 413 K and 600 K for up to 1 ns simulation time.

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/content/aip/journal/jcp/138/24/10.1063/1.4811179
2013-06-25
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Atomistic simulation of structure and dynamics of the plastic crystal diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811179
10.1063/1.4811179
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