Thermal decomposition mechanisms of benzotrifuroxan:2,4,6-trinitrotoluene cocrystal using quantum molecular dynamics simulations

Abstract

Density functional tight-binding molecular dynamics simulations with dispersion corrections were performed to study the thermal decomposition mechanisms of benzotrifuroxan: 2,4,6-trinitrotoluene (BTF:TNT) cocrystal at 2400 and 2700 K. The TNT molecules are easier to decompose, which promotes the initial decomposition of the cocrystal. The furoxan ring opening by the NO bond cleavage is the initial reaction step of BTF, while the CNO2 homolysis and NO2 rearrangement of TNT are the main decomposition paths. The rate constants of the BTF and TNT decomposition were obtained by analyzing the decomposition kinetics of the cocrystal using the first order rate model.