caa a22 4500 605512787 CHVBK 20210128100657.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2746-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2746-6 Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosives [Elektronische Daten] [Huisheng Huang, Zhimin Li, Tonglai Zhang, Guoqing Zhang, Fulan Zhang] The electronic structures of lead styphnate, hexa(1,5-diaminotetrazole) cobalt perchlorate, lead azide, (5-cyanotetrazolato-N 2) pentaammine cobalt perchlorate, and tris(carbohydrazide) zinc perchlorate were investigated via density functional theory. The results obtained reveal that the electrostatic spark sensitivities of these primary explosives are related to their electrostatic potentials and energy gaps. Highly sensitive primary explosives show large cell electrostatic potentials per unit volume and small energy gaps. Moreover, the energy levels of the frontier molecular orbitals play an important role in triboelectrification between an explosive and a flume. The lower the energy level of the lowest unoccupied molecular orbital of the primary explosive, the more easily it can accept electrons and accumulate negative charge. Springer-Verlag Berlin Heidelberg, 2015 Primary explosive nationallicence Spark sensitivity nationallicence Static charge accumulation nationallicence Electrostatic potential nationallicence Energy level nationallicence Huang Huisheng Chongqing Key Laboratory of Inorganic Special Functional Materials, College of Chemistry and Chemical Engineering, Yangtze Normal University, 408100, Chongqing, China aut Li Zhimin State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, China aut Zhang Tonglai State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, China aut Zhang Guoqing Chongqing Key Laboratory of Inorganic Special Functional Materials, College of Chemistry and Chemical Engineering, Yangtze Normal University, 408100, Chongqing, China aut Zhang Fulan Chongqing Key Laboratory of Inorganic Special Functional Materials, College of Chemistry and Chemical Engineering, Yangtze Normal University, 408100, Chongqing, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-4 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2746-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2746-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Huang Huisheng Chongqing Key Laboratory of Inorganic Special Functional Materials, College of Chemistry and Chemical Engineering, Yangtze Normal University, 408100, Chongqing, China aut NATIONALLICENCE 700 1- Li Zhimin State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, China aut NATIONALLICENCE 700 1- Zhang Tonglai State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, China aut NATIONALLICENCE 700 1- Zhang Guoqing Chongqing Key Laboratory of Inorganic Special Functional Materials, College of Chemistry and Chemical Engineering, Yangtze Normal University, 408100, Chongqing, China aut NATIONALLICENCE 700 1- Zhang Fulan Chongqing Key Laboratory of Inorganic Special Functional Materials, College of Chemistry and Chemical Engineering, Yangtze Normal University, 408100, Chongqing, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-4 1610-2940 21:8<1 2015 21 894