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(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.
(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.
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 .
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.
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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