Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations

We performed ab initio molecular dynamics simulations to study the initiation chemical reaction and subsequent decomposition mechanism of a 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowutrzitane (TEX) crystal at 2160 K.