title: From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study.
abstract: By employing a first-principles method, we conducted a thorough study on a novel cocrystal explosive 1 : 1 NTO : TZTN and gained insight into the interaction-structure-property interrelationship. Mulliken bond orders, Hirshfeld surfaces, intermolecular binding energies, packing coefficients, and oxygen balance were calculated to analyze the intermolecular interactions and structures of the cocrystal explosive. The cocrystallization of NTO and TZTN molecules enhances the intermolecular binding force, which drives the synthesis of the cocrystal. However, the cocrystallization decreases the molecular packing density along the closest packed directions, which reduces the density by 10.5% and deteriorates the oxygen balance. All of these lead to a reduction in the detonation performance compared to NTO explosives. We have also proposed a new method to evaluate the impact sensitivity according to the lattice dynamics calculation. The cocrystal explosive has a lower impact sensitivity than TZTN but higher than NTO, which agrees well with experiments.
authors.affiliation: Software Center for High Performance Numerical Simulation, Institute of Applied Physics and Computational Mathematics, Beijing 100088, People's Republic of China. jun_chen@iapcm.ac.cn and Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, People's Republic of China.
authors.forename: Lei
authors.initials: L
authors.lastname: Zhang
authors.affiliation: Department of Physics, University of Science and Technology of China, Hefei 230026, People's Republic of China.
authors.forename: Ji-Zhou
authors.initials: JZ
authors.lastname: Wu
authors.affiliation: Software Center for High Performance Numerical Simulation, Institute of Applied Physics and Computational Mathematics, Beijing 100088, People's Republic of China. jun_chen@iapcm.ac.cn.
authors.forename: Sheng-Li
authors.initials: SL
authors.lastname: Jiang
authors.affiliation: Software Center for High Performance Numerical Simulation, Institute of Applied Physics and Computational Mathematics, Beijing 100088, People's Republic of China. jun_chen@iapcm.ac.cn.
authors.forename: Yi
authors.initials: Y
authors.lastname: Yu
authors.affiliation: Software Center for High Performance Numerical Simulation, Institute of Applied Physics and Computational Mathematics, Beijing 100088, People's Republic of China. jun_chen@iapcm.ac.cn and Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, People's Republic of China and Center for Applied Physics and Technology, Peking University, Beijing 100871, China.
authors.forename: Jun
authors.initials: J
authors.lastname: Chen