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Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Podeszwa, Rafał Rice, Betsy M. Szalewicz, Krzysztof |
| Copyright Year | 2009 |
| Abstract | Crystal structure prediction and molecular dynamics methods were applied to the cyclotrimethylene trinitramine (RDX) crystal to explore the stability rankings of various polymorphs using a recently developed nonempirical potential energy function that describes the RDX dimer interactions. The energies of 500 high-density structures resulting from molecular packing were minimized and the 14 lowest-energy structures were subjected to isothermal-isostress molecular dynamics (NsT-MD) simulations. For both crystal structure prediction methods and molecular dynamics simulations, the lowest-energy polymorph corresponded to the experimental structure; furthermore, the lattice energy of this polymorph was lower than that of the other polymorphs by at least 1.1 kcal mol(-1). Crystal parameters and densities of the low-energy crystal produced by the NsT-MD simulations matched those of the experimental crystal to within 1% of density and cell edge lengths and 0.01 degrees of the cell angle. The arrangement of the molecules within the time-averaged unit cell were in equally outstanding agreement with experiment, with the largest deviation of the location of the molecular mass centers being less than 0.07 A and the largest deviation in molecular orientation being less than 2.8 degrees . NsT-MD simulations were also used to calculate crystallographic parameters as functions of temperature and pressure and the results were in a reasonable agreement with experiment. |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/b902015b |
| PubMed reference number | 19551222 |
| Journal | Medline |
| Volume Number | 11 |
| Issue Number | 26 |
| Alternate Webpage(s) | https://apps.dtic.mil/dtic/tr/fulltext/u2/a534014.pdf |
| Alternate Webpage(s) | http://www.rsc.org/suppdata/cp/b9/b902015b/b902015b.pdf |
| Alternate Webpage(s) | https://doi.org/10.1039/b902015b |
| Journal | Physical chemistry chemical physics : PCCP |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
