Detonation response mechanism of shocked LLM-105 using ReaxFF-lg and MSST

Abstract

ABSTRACT Based on the ReaxFF-lg reaction force field, the thermodynamic and kinetic quantities of LLM-105 decomposition at different shock waves were analysed. The equation of state, bulk modulus and pressure derivative of the shock decomposition process of LLM-105 were obtained. In addition, using Rankine-Hugoniot relationship, the detonation pressure was estimated to be 29.3 Gpa. The bond breaking of the molecular structure during the reaction was determined by the bond sequence, and the number of reactants, clusters and small molecules formed during the shock process was counted. Based on the obtained results, the decomposition of LLM-105 occurs when the shock wave velocity is greater than 8 km/s. The pyrazine ring in LLM-105 is connected by C–N–N or C–N–O–C to form the multimeric structure of LLM-105, accompanied by a small amount of hydrogen transfer, which is the main initial pathway for the shock-induced reaction of LLM-105. Subsequently, the multimer of LML-105 starts to decompose and finally forms small stable molecules such as N2 and H2O.