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Molecular dynamics characterization of void defects in crystalline (1,3,5-trinitro-1,3,5-triazacyclohexane)
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10.1063/1.3265986
/content/aip/journal/jcp/131/20/10.1063/1.3265986
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/20/10.1063/1.3265986
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) [001] view of the defect-free large system. (b) Sketches of void systems and 30, showing different lattice planes. Circles mark the center-of-mass positions of molecules, black circles mark the equilibrium positions of removed molecules.

Image of FIG. 2.
FIG. 2.

(a) Total formation energy of the void vs size of the void. Squares are results of calculations for the smaller system, triangles are for the larger system. (b) Formation energy of the void per removed molecule vs size of the void. Squares are results of calculations for the smaller system, triangles are for the larger system.

Image of FIG. 3.
FIG. 3.

Ground-state local binding energy per molecule, intramolecular energy, and center-of-mass shift at increasing distances from the center of the void . The horizontal line at 58 kcal/mol in the top plot represents the local binding energy per molecule in the ideal defect-free lattice. A negative center-of-mass shift is toward the center of the void.

Image of FIG. 4.
FIG. 4.

Ground-state local binding energy per molecule, intramolecular energy, and center-of-mass shift at increasing distances from the center of the void , large system. The horizontal line at 58 kcal/mol in the top plot represents the local binding energy per molecule in the ideal defect-free lattice. A negative center-of-mass shift is toward the center of the void.

Image of FIG. 5.
FIG. 5.

Ground-state local binding energy per molecule, intramolecular energy, and center-of-mass shift at increasing distances from the center of the void , large system. The horizontal line at 58 kcal/mol in the top plot represents the local binding energy per molecule in the ideal defect-free lattice. A negative center-of-mass shift is toward the center of the void.

Image of FIG. 6.
FIG. 6.

Components of local binding energy at increasing distances from the centers of voids , 10 and 30. vdW contributions, Coulomb, and net intermolecular interactions are shown.

Image of FIG. 7.
FIG. 7.

Molecular conformers at increasing distances from center of void , large system. Top panel: ring conformations; middle three panels: alignments with respect to ring normal vectors (, ); bottom panel: reorientation angles of the ring normal vectors.

Image of FIG. 8.
FIG. 8.

Void radius vs time for the and voids at 400 K, 1 atm, large system. The darker plots are for the radii defined with respect to nearest molecular center-of-mass; the lighter ones are for radii relative to next-nearest atom.

Image of FIG. 9.
FIG. 9.

Time dependence of mean square of the displacement length of the void center. Solid bold plot is for void at 400 K; solid plot is for at 400 K and dashed plot is for at 300 K.

Image of FIG. 10.
FIG. 10.

Molecular diffusion coefficient for at 400 K as a function of distance from the center of the void. Statistical fluctuations are indicated by error bars.

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/content/aip/journal/jcp/131/20/10.1063/1.3265986
2009-11-25
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics characterization of void defects in crystalline (1,3,5-trinitro-1,3,5-triazacyclohexane)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/20/10.1063/1.3265986
10.1063/1.3265986
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