1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Coarse-grained model for a molecular crystal
Rent:
Rent this article for
USD
10.1063/1.2221878
/content/aip/journal/apl/89/2/10.1063/1.2221878
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/2/10.1063/1.2221878

Figures

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.

Tables

Generic image for table
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 .

Generic image for table
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.

Loading

Article metrics loading...

/content/aip/journal/apl/89/2/10.1063/1.2221878
2006-07-14
2014-04-21
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grained model for a molecular crystal
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/2/10.1063/1.2221878
10.1063/1.2221878
SEARCH_EXPAND_ITEM