Search for stable cocrystals of energetic materials using the evolutionary algorithm USPEX

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.