Search for stable cocrystals of energetic materials using the evolutionary algorithm USPEX.
Phys Chem Chem Phys
; 22(29): 16822-16830, 2020 Aug 07.
Article
em En
| MEDLINE
| ID: mdl-32662490
ABSTRACT
Creating effective explosives with improved performance and physical properties is a challenging task. There are different methods to achieve this - creating completely new individual high-energy compounds or changing the characteristics of the already known ones. Cocrystallization is one of the ways to improve the critical properties of energetic materials. In this work we show that the crystal structure of stable molecular crystals and cocrystals of energetic molecules can be studied using the evolutionary algorithm USPEX coupled with forcefields or ab initio calculations. Here we show this through tests on PETN, TNT, HMX, CL-20, and TATB, and we separately consider the following compositions of cocrystals DNDAP + CL-20 (4 8) and BTF + CL-20 (4 4). As a result, we found cocrytals of the previously known compositions and also novel cocrystals, which might also be stable in the experiment.
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Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2020
Tipo de documento:
Article