From intermolecular interactions to structures and properties of a novel   cocrystal explosive: a first-principles study

doi:10.1039/c6cp03526d

CORC > 北京大学 > 工学院

	From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study
	Zhang, Lei ; Wu, Ji-Zhou ; Jiang, Sheng-Li ; Yu, Yi ; Chen, Jun
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016
关键词	GOOD COMPREHENSIVE PROPERTIES ENERGETIC CO-CRYSTALS SHOCK COMPRESSION SENSITIVITY CL-20 HNIW 2,4,6-TRINITROTOLUENE CHEMISTRY BTF
DOI	10.1039/c6cp03526d
英文摘要	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.; National Natural Science Foundation of China [11572053]; Development Foundation of China Academy of Engineering Physics [2014A0101004]; SCI(E); PubMed; ARTICLE; jun_chen@iapcm.ac.cn; 38; 26960-26969; 18
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/492689]
专题	工学院
推荐引用方式 GB/T 7714	Zhang, Lei,Wu, Ji-Zhou,Jiang, Sheng-Li,et al. From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016.
APA	Zhang, Lei,Wu, Ji-Zhou,Jiang, Sheng-Li,Yu, Yi,&Chen, Jun.(2016).From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS.
MLA	Zhang, Lei,et al."From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016).