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