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Coarse-grained model for a molecular crystal
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Image of FIG. 1.
FIG. 1.

(Color online) Schematic showing the coarse-graining procedure. (a) Coarse graining of a PETN molecule, where the central C atom and its four C neighbors, the associated H atoms, and the bonded inner O atoms (i.e., all atoms shown in stick representation) are coarse grained into the central bead, while each group (in ball and stick representation) is coarse grained into a pendent bead. (b) Coarse-grained PETN crystal.

Image of FIG. 2.
FIG. 2.

(Color online) Equilibrium morphologies of PETN obtained from the surface energies of Table II. (a) Coarse-grained equilibrium morphology. (b) COMPASS equilibrium morphology. Predominantly exposed facets are indicated by their Miller indices.


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Table I.

Important structural, energetic, and thermodynamic quantities of PETN. Comparison between coarse-grained, fully atomistic (COMPASS), and experimental values (appropriate references indicated). All quantities are computed/measured at room temperature . See Ref. 10 for computed results at .

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Table II.

Surface energies (at ) of PETN for most stable low-index planes. Comparison between coarse-grained and fully atomistic (COMPASS) results. Corresponding equilibrium morphologies are shown in Fig. 2.

Generic image for table
Table III.

Desorption energies of various sites on (110) surface (at ). Comparison between coarse-grained and COMPASS calculations. All steps are of single-molecular height.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grained model for a molecular crystal