Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios
作者： Ken-peng Song , Fu-de Ren , Shu-hai Zhang , Wen-jing Shi
DOI: 10.1007/S00894-016-3111-0
关键词: Binding energy 、 Physical chemistry 、 Chemistry 、 Molecular dynamics 、 FOX-7 、 Detonation velocity 、 TATB 、 Solvent 、 Detonation 、 Cocrystal 、 Organic chemistry
摘要: A molecular dynamics method was employed to study the binding energies associated with cocrystallization (at selected crystal planes) of either 1,3,5-triamino-2,4,6-trinitro-benzene (TATB), 1,1-diamino-2,2-dinitroethylene, 3-nitro-1,2,4-triazol-5-one (TATB, FOX-7, and NTO, respectively, all which are explosives), or N,N-dimethylformamide (DMF, a nonenergetic solvent) in various molar ratios 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane its α β conformations (α-HMX β-HMX, respectively). The results showed that cocrystals low (2:1, 1:1, 1:2, 1:3) were most stable. HMX/NTO HMX/DMF larger than those HMX/TATB HMX/FOX-7. According calculated stabilities, HMX prefers adopt form HMX/NTO, whereas two forms coexist For HMX/TATB, α-HMX/FOX-7, increasing proportion cocrystal component highest detonation heat (HMX first cases, FOX-7 latter) increases heat, velocity, pressure cocrystal. However, β-HMX/FOX-7 γ-CL-20/FOX-7 but decreases velocity. An investigation surface electrostatic potential revealed how sensitivity changes upon formation.
springer.com
sci-hub.se 参考文章(58)
J. S. Murray, M. C. Concha, P. Politzer, P. Lane, Effects of Electric Fields Upon Energetic Molecules: Nitromethane and Dimethylnitramine Central European Journal of Energetic Materials. ,vol. 4, pp. 3- 21 ,(2007)
Chemistry and physics of energetic materials : Kluwer Academic; Norwell, MA, U.S.A.: Sold and Distributed in the U.S.A. and Canada by Kluwer Academic. ,(1990) , 10.1007/978-94-009-2035-4
Kamil Khafizov, Maxim V. Ivanov, Olga V. Glazova, Sergei P. Kovalenko, Computational approaches to study the effects of small genomic variations Journal of Molecular Modeling. ,vol. 21, pp. 251- 251 ,(2015) , 10.1007/S00894-015-2794-Y
C. B. Storm, J. R. Stine, J. F. Kramer, Sensitivity relationships in energetic materials NATO advanced study institute on chemistry and physics of molecular processes in energetic materials, Sicily, Italy, 2-15 Sep 1989. pp. 605- 639 ,(1990) , 10.1007/978-94-009-2035-4_27
Peter Politzer, Jane S. Murray, Some Perspectives on Sensitivity to Initiation of Detonation Green Energetic Materials. pp. 45- 62 ,(2014) , 10.1002/9781118676448.CH03
Yong-xiang Li, Shu-sen Chen, Fu-de Ren, Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies. Journal of Molecular Modeling. ,vol. 21, pp. 245- 245 ,(2015) , 10.1007/S00894-015-2790-2
Xiong Ding, Rui-Jun Gou, Fu-De Ren, Fa Liu, Shu-Hai Zhang, Hong-Fei Gao, Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine International Journal of Quantum Chemistry. ,vol. 116, pp. 88- 96 ,(2016) , 10.1002/QUA.25027
Peter Politzer, Jane S. Murray, Impact sensitivity and the maximum heat of detonation. Journal of Molecular Modeling. ,vol. 21, pp. 262- 262 ,(2015) , 10.1007/S00894-015-2793-Z
Peter Politzer, Jane S. Murray, Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume Journal of Molecular Modeling. ,vol. 21, pp. 25- ,(2015) , 10.1007/S00894-015-2578-4
Theresa Beyer, Graeme M. Day, Sarah L. Price, The prediction, morphology, and mechanical properties of the polymorphs of paracetamol. Journal of the American Chemical Society. ,vol. 123, pp. 5086- 5094 ,(2001) , 10.1021/JA0102787