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Molecular dynamics simulation of cation dynamics in bis-thiourea pyridinium nitrate inclusion compound
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10.1063/1.3626128
/content/aip/journal/jcp/135/7/10.1063/1.3626128
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/7/10.1063/1.3626128

Figures

Image of FIG. 1.
FIG. 1.

The simulation box – view along the axis z, i.e., along the channel axis.

Image of FIG. 2.
FIG. 2.

The time evolution of Θ angle at 350 K for models A, B, and C for eight selected pyridinium cation.

Image of FIG. 3.
FIG. 3.

The pyridinium cation together with indications of its positions.

Image of FIG. 4.
FIG. 4.

The distribution function p(Θ) at 350 K for models A, B, and C for eight selected pyridinium cations (the same as in Fig. 2).

Image of FIG. 5.
FIG. 5.

The total distribution function P(Θ) for models A, B, and C at 300 K (dashed, black), 350 K (solid, red), and 400 K (dotted, blue).

Image of FIG. 6.
FIG. 6.

The angular correlation function for models A (black), B (red), and C (blue) at 350 K.

Tables

Generic image for table
Table I.

The partial charges.

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/content/aip/journal/jcp/135/7/10.1063/1.3626128
2011-08-19
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulation of cation dynamics in bis-thiourea pyridinium nitrate inclusion compound
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/7/10.1063/1.3626128
10.1063/1.3626128
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