Molecular Dynamic Simulations for Stability Prediction of Energetic Cocrystals

Energetic cocrystals combine properties of multiple materials and can therefore increase the performance of energetic materials. In order to assess new cocrystal compounds, decomposition of energetic cocrystals needs to be evaluated. Crucial processes during decomposition are difficult to observe with experimental methods due to the fast reaction time and the high energy output. Molecular dynamic simulations with reactive force fields allow to gain deeper insights into processes of thermal decomposition with atomic spatial and femtosecond-scale time resolution. In our studies we were able to observe the decomposition pathways of the selected energetic materials CL-20 and HMX and their cocrystal compound. We gained insights into the processes that cause the increased thermal stability of the cocrystal system compared to the pure CL-20 crystal. A simulation procedure was developed to evaluate the thermal stability of cocrystals to support finding suitable additives for new cocrystal systems.