Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.



The search for stable cocrystals of energetic materials using evolutionary algorithm USPEX.

Abstract

Creating effective explosives with improved performance and physical properties is a challenging task. There are different methods how to make it - 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 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 by tests on PETN, TNT, HMX, CL-20, TATB; and we separately consider the following compositions of cocrystals: DNDAP + CL-20 (4:8), 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 experiment.

Back to tab navigation

Article information


Accepted
22 Jun 2020
First published
23 Jun 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

The search for stable cocrystals of energetic materials using evolutionary algorithm USPEX.

M. Pakhnova, I. Kruglov, A. Yanilkin and A. Oganov, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP03042B

Social activity

Search articles by author

Spotlight

Advertisements