ReacSpace: A Novel Methodology for Large-Scale Reaction and Species Recognition in Energetic Materials

This study presents a methodological approach to address the current limitations in molecular simulations of large-scale energetic material systems, and develops ReacSpace, a novel method for reaction tracking and species identification. To evaluate the applicability of this method in large-scale energetic material simulations, a comprehensive analysis was conducted, examining the thermal decomposition and shock response of α-cyclotrimethylenetrinitramine (α-RDX) and ε-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazaisowurtzitane (ε-CL-20). The data results obtained from the simulations are provided in the appendix for validation and analysis by other researchers.