HMX/NMP cocrystal explosive: first-principles calculations

The band structure, total density of states, and atomic orbit projected states analysis were performed to investigate HMX/NMP cocrystal by using the first-principles calculations. Results show that is equipped with a direct gap interactions between HMX NMP molecules are rather weak. O orbits hybridize H orbits, parts charge transform from atoms analyzing DOS. possesses three types intermolecular NMP; these arrangement two in structure main reasons for low sensitivity cocrystal. C-H…O type hydrogen bond key role forming strength interaction C-H…O-N higher than C-H…O-C.