[5] Horst J H ter,Geertman R M,Rosmalen G M van,et al. The influence of a solvent on the crystal morphology of RDX[J]. Journal of Crystal Growth, 2002, 198-199: 773-779.
[2]
[6] Horst J H ter,Vreugd C H,Witkamp G J, et al. Adsorption behaviour of polyelectrolytes on calcium fluoride, part Ⅱ: molecular modeling of the adsorption behavior, colloids and surfaces A[J]. Physicochemical and Engineering Aspects,1999,154: 273-284.
[3]
[7] Mougin P,Graham C,Hammond R B,et al. Molecular and solid-state modeling of the crystal purity and morphology of e-caprolactam in the presence of synthesis impurities and the imino-tautomeric species caprolactim[J]. Journal of Physical Chemistry B, 2003, 107: 13262-13272.
[4]
[10] Donald G T. Molecular modeling of complex chemical systems[J]. Journal of the American Chemical Society, 2008,130 (50): 16824-16827.
[15] Xiao J J, Fang G Y, Ji G F, et al. Simulation investigations in the binding energy and mechanical properties of HMX-based polymer-bonded explosives[J]. Chinese Science Bulletin, 2005, 50(1) :21-26.
[10]
[18] Xiao J J, Zhu W, Ma X F, et al. A novel model for the molecular dynamics simulation study on mechanical properties of HMX/F-2311 polymer-bonded explosive[J]. Molecular Simulation, 2008, 34(8):775-779.
[11]
[19] Xiao J J,Ma X F, Zhu W,et al. Molecular dynamics simulations of polymer-bonded explosives (PBX): modeling, mechanical, properties and their dependence on temperatures and concentrations of bonders[J]. Propellants, Explosives, Pyrotechnic, 2007,32(5): 355-359.
[12]
[20] Ma X F, Zhao F, Ji G F, et al.Computational study of structure and performance of four constituents HMX-based composite material[J]. Journal of Molecular Structure: THEOCHEM, 2008, 851:22-29.
[23] llen M P. Introduction to molecular dynamics simulation R[M]. San Diego: Academic Press Inc, 2004: 21-28.
[16]
[24] 肖鹤鸣,徐晓娟,邱玲. 高能量密度材料的理论设计[M].北京: 科学出版社,2008.
[17]
[1] Bederd M, Huber H, Myers J L, et al. The crystalline form of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane(HMX)[J]. Canadian Journal of Chemistry, 1962, 40(12):2278-2299.
[18]
[2] Licht H H. Symposium on chemical problems connected with the stability of explosive[J]. Tyringe, 1970, 72:168-179.
[19]
[3] Andrew L R. Computer prediction of crystal morphology[J]. Current Opinion in Solid State and Materials Science, 2003, 7:21-26.
[20]
[4] Horst J H ter, Kramer H J M,Jansens P J, et al. Molecular modeling of the crystallization of polymorphs, part Ⅰ: the morphology of HMX polymorphs[J]. Journal of Crystal Growth, 2002, 237-239:2215-2220.
[21]
[8] Ditlevsen P D,Gardin D E,Somorjai G A, et al. Molecular modeling of amine dehydrogenation on Ni (111)[J]. Langmuir, 1993, 9: 1500-1503.
[22]
[9] Thomas R C,Deng J,Fu W T,et al. Molecular modeling of catalysts and catalytic reactions[J]. Journal of Chemical Information and Computer Science, 1998, 38 (6): 941-948.
[23]
[16] Xiao J J, Huang H, Li J S H, et al. A molecular dynamics study of interface interactions and mechanical properties of HMX-based PBXs with PEG and HTPB[J]. Journal of Molecular Structure: THEOCHEM, 2008, 851:242-248.
[24]
[17] Xiao J J, Huang H, Li J S, et al. Computation of interface interactions and mechanical properties of HMX-based PBX with Estane 5703 from atomic simulation[J]. Journal of Material Science, 2008, 43:5685-5691.