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Nonreactive molecular dynamics force field for crystalline hexahydro-1,3,5-trinitro-1,3,5 triazine
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10.1063/1.2176621
/content/aip/journal/jcp/124/10/10.1063/1.2176621
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/10/10.1063/1.2176621

Figures

Image of FIG. 1.
FIG. 1.

Three conformers of the RDX molecule. Hydrogens are not shown.

Image of FIG. 2.
FIG. 2.

Probabilities of chair and twist/boat conformers in NPT-MD simulations.

Image of FIG. 3.
FIG. 3.

Probabilities of axial and equatorial orientations of groups. Angles of 40° and 140° to ring normal correspond to the axial; 90° indicates the equatorial.

Image of FIG. 4.
FIG. 4.

Probabilities of dihedral angles (torsional motion).

Image of FIG. 5.
FIG. 5.

Probabilities of wag angles of groups with respect to C-N-C planes.

Image of FIG. 6.
FIG. 6.

Probabilities of chair conformers in crystal at various temperatures.

Image of FIG. 7.
FIG. 7.

Molecular orientations in crystal at various temperatures. and are the angles between the ring normal vectors and the axis, being measured within the plane.

Image of FIG. 8.
FIG. 8.

Variation of crystal density with temperature. Solid squares show present results. Triangles indicate those of Sorescu et al. (Ref. 35) Empty squares correspond to the experimental density at (Ref. 22).

Image of FIG. 9.
FIG. 9.

Variation of lattice dimensions with temperature. Solid squares present our results triangles indicate those of Sorescu et al. (Ref. 35). Empty squares correspond to experimental values at (Ref. 22).

Image of FIG. 10.
FIG. 10.

Radial distribution functions for several intermolecular pairs of atoms in crystal, at different temperatures: thick solid curves, ; thin solid curves, ; dotted curves, ; and dash-dot curves, .

Tables

Generic image for table
Table I.

Parameters for the angle bending, torsion, and nonbonded terms in the intramolecular potential.

Generic image for table
Table II.

Parameters for intermolecular potential.

Generic image for table
Table III.

Geometries of RDX conformers.

Generic image for table
Table IV.

Calculated and experimental vibrational frequencies for the conformer of RDX (in ). The infrared experimental data are for the polymorph of the solid.

Generic image for table
Table V.

Calculated and experimental crystal properties of .

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/content/aip/journal/jcp/124/10/10.1063/1.2176621
2006-03-13
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonreactive molecular dynamics force field for crystalline hexahydro-1,3,5-trinitro-1,3,5 triazine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/10/10.1063/1.2176621
10.1063/1.2176621
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