Reactive molecular dynamics simulation of thermal decomposition for nano-AlH3/TNT and nano-AlH3/CL-20 composites
作者： Zheng Mei , Cui-Fang Li , Feng-Qi Zhao , Si-Yu Xu , Xue-Hai Ju
DOI: 10.1007/S10853-019-03364-4
关键词:
摘要: … Using reactive molecular dynamics method with the reactive force field framework, the thermal decomposition of nano-AlH 3 /TNT and nano-AlH 3 /CL-20 composites was investigated …
harvard.edu
springer.com
sci-hub.se 参考文章(33)
Qingzhao Li, Baiquan Lin, Wenxia Li, Cheng Zhai, Chuanjie Zhu, Explosion characteristics of nano-aluminum powder–air mixtures in 20L spherical vessels Powder Technology. ,vol. 212, pp. 303- 309 ,(2011) , 10.1016/J.POWTEC.2011.04.038
Kimberly Chenoweth, Adri C. T. van Duin, Petter Persson, Mu-Jeng Cheng, Jonas Oxgaard, William A. Goddard, Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts Journal of Physical Chemistry C. ,vol. 112, pp. 14645- 14654 ,(2008) , 10.1021/JP802134X
William G. Hoover, Brad Lee Holian, Kinetic moments method for the canonical ensemble distribution Physics Letters A. ,vol. 211, pp. 253- 257 ,(1996) , 10.1016/0375-9601(95)00973-6
J. Graetz, J.J. Reilly, V.A. Yartys, J.P. Maehlen, B.M. Bulychev, V.E. Antonov, B.P. Tarasov, I.E. Gabis, Aluminum hydride as a hydrogen and energy storage material: Past, present and future Journal of Alloys and Compounds. ,vol. 509, ,(2011) , 10.1016/J.JALLCOM.2010.11.115
Steve Plimpton, Fast parallel algorithms for short-range molecular dynamics Journal of Computational Physics. ,vol. 117, pp. 1- 19 ,(1995) , 10.1006/JCPH.1995.1039
P. K. Patra, B. Bhattacharya, A deterministic thermostat for controlling temperature using all degrees of freedom Journal of Chemical Physics. ,vol. 140, pp. 064106- ,(2014) , 10.1063/1.4864204
Xiao-Juan Xu, Wei-Hua Zhu, He-Ming Xiao, DFT studies on the four polymorphs of crystalline CL-20 and the influences of hydrostatic pressure on epsilon-CL-20 crystal. Journal of Physical Chemistry B. ,vol. 111, pp. 2090- 2097 ,(2007) , 10.1021/JP066833E
W. Robert Carper, Larry P. Davis, Michael W. Extine, Molecular structure of 2,4,6-trinitrotoluene The Journal of Physical Chemistry. ,vol. 13, pp. 459- 462 ,(1982) , 10.1021/J100393A009
Li Xiaohong, Zhang Ruizhou, Zhang Xianzhou, Computational study of imidazole derivative as high energetic materials. Journal of Hazardous Materials. ,vol. 183, pp. 622- 631 ,(2010) , 10.1016/J.JHAZMAT.2010.07.070
Filippo Maggi, Gabriela Gariani, Luciano Galfetti, Luigi T. DeLuca, Theoretical analysis of hydrides in solid and hybrid rocket propulsion International Journal of Hydrogen Energy. ,vol. 37, pp. 1760- 1769 ,(2012) , 10.1016/J.IJHYDENE.2011.10.018