Computational strategies for design of energetic materials with improved detonation performance

摘要

In this work, we conducted supercomputer-based high-throughput quantum calculations for large number of energetic crystals, in a quest for better understanding of how various physicochemical characteristics of these crystals are affecting the detonation performance of energetic materials. The detonation velocity, detonation pressure, heat of explosion and detonation temperature of solid-state energetic materials were calculated and compared to the experimental results. We selected molecular structures of preferred explosophores and relevant functional groups. We also looked at the detonation products and crystal characteristics of high-performing explosives, suggesting advanced and comprehensive computational strategy for designing of high-performance energetic materials.