3-硝基-1，2，4-三唑-5-酮、1，1-二氨基-2，2-二硝基乙烯和黑索今对β-奥克托金晶体形貌影响的分子动力学模拟研究

兵工学报 ›› 2010, Vol. 31 ›› Issue (10): 1322-1326.

3-硝基-1，2，4-三唑-5-酮、1，1-二氨基-2，2-二硝基乙烯和黑索今对β-奥克托金晶体形貌影响的分子动力学模拟研究

黄灿灿，李丽洁，陈树森，金韶华，袁柳，陈腾霄

（北京理工大学材料科学与工程学院，北京 100081）

收稿日期:2009-03-23 修回日期:2009-03-23 上线日期:2014-05-04
通讯作者: 黄灿灿 E-mail:hc19890101@163.com
作者简介:黄灿灿（1989—），本科生
基金资助:
2007年国家大学生创新基金项目（0407）

MD Simulation of the Crystal Morphology of β-HMX Affected by NTOFOX-7 and RDX

HUANG Can-can, LI Li-jie, CHEN Shu-sen, JIN Shao-hua, YUAN Liu, CHEN Teng-xiao

(School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, China)

Received:2009-03-23 Revised:2009-03-23 Online:2014-05-04
Contact: HUANG Can-can E-mail:hc19890101@163.com

摘要/Abstract

摘要： 采用Material Studio软件和分子动力学（MD）方法模拟了β-奥克托金（HMX）晶体生长形貌。采用双层结构模型，模拟了钝感含能化合物3-硝基-1，2，4-三唑-5-酮（NTO）、1，1-二氨基-2，2-二硝基乙烯（FOX-7）和黑索今（RDX）对β-HMX晶体形貌的影响，以及3种分子对于β-HMX晶面的附着包覆作用。研究结果表明，3种分子都可附着在β-HMX的生长晶面上，其中FOX-7可以较为均匀地附着在β-HMX晶面，有望实现高能钝感包覆，但是对于β-HMX晶体形貌的影响不大；NTO与RDX分子在β-HMX各晶面的结合能存在差异，可一定程度控制HMX的晶形，其中RDX可以使β-HMX晶体形貌趋于球形化。

关键词: 物理化学, β-HMX, 分子动力学模拟, 结合能, 包覆

Abstract: The crystal growth morphology of β-HMX was simulated using a molecular dynamics (MD) method and Material Studio software. A double-layer structure model was used to simulate the effect of insensitive energetic compounds NTO, FOX-7 and RDX on β-HMX crystal morphology, as well as their coating role on β-HMX crystal. The results show that three types of molecules can be attached to the grown crystal face of β-HMX, of which FOX-7 can be evenly attached to the β-HMX crystal face, expecting to achieve high energy-insensitive coating, but having a little influence on β-HMX crystal morphology. NTO and RDX molecules have different bonding energy on each β-HMX crystal face, so they can control the HMX crystal morphology to some extent, of which, RDX can make β-HMX tend to spherical crystal morphology.

Key words: physicochemistry, β-HMX, molecule dynamics simulation, binding energy, coating

中图分类号:

黄灿灿，李丽洁，陈树森，金韶华，袁柳，陈腾霄. 3-硝基-1，2，4-三唑-5-酮、1，1-二氨基-2，2-二硝基乙烯和黑索今对β-奥克托金晶体形貌影响的分子动力学模拟研究[J]. 兵工学报, 2010, 31(10): 1322-1326.

HUANG Can-can, LI Li-jie, CHEN Shu-sen, JIN Shao-hua, YUAN Liu, CHEN Teng-xiao. MD Simulation of the Crystal Morphology of β-HMX Affected by NTOFOX-7 and RDX[J]. Acta Armamentarii, 2010, 31(10): 1322-1326.

参考文献

［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.
［2］ Licht H H. Symposium on chemical problems connected with the stability of explosive［J］. Tyringe, 1970, 72:168-179.
［3］ Andrew L R. Computer prediction of crystal morphology［J］. Current Opinion in Solid State and Materials Science, 2003, 7:21-26.
［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.
［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.
［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.
［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.
［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.
［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.
［10］ Donald G T. Molecular modeling of complex chemical systems［J］. Journal of the American Chemical Society, 2008,130 (50): 16824-16827.
［11］朱伟，肖继军，赵峰，等. HMX/TATB复合材料弹性性能的MD 模拟［J］. 化学学报，2007，65（13）:1223-1228.
ZHU Wei, XIAO Ji-jun, ZHAO Feng, et al. Molecular dynamics simulation of elastic properties of HMX/TATB composite［J］. Acta Chimica Sinica, 2007, 65（13）: 1223-1228.(in Chinese)
［12］黄玉成，肖继军，肖鹤鸣，等. TATB基PBX结合能的分子动力学模拟［J］. 物理化学学报，2005，21（4）:425-429.
HUANG Yu-cheng, XIAO Ji-jun, XIAO He-ming,et al. Molecular dynamics simulation of binding energy of TATB-based PBX［J］. Acta Physico-Chimica Sinica, 2005, 21(4):425-429.(in Chinese)
［13］马秀芳，肖继军，肖鹤鸣，等. 分子动力学模拟浓度和温度对TATB/PCTFE PBX力学性能的影响［J］. 化学学报， 2005，63(22):2037-2041.
MA Xiu-fang, XIAO Ji-jun, XIAO He-ming, et al. Effects of concentration and temperature on mechanical properties of TATB/PCTFE PBX by molecular dynamics simulation［J］. Acta Chimica Sinica, 2005, 63(22):2037-2041. （in Chinese)
［14］马秀芳，肖继军，肖鹤鸣,等. HMX和HMX/HTPB PBX的晶体缺陷理论研究［J］. 化学学报，2008，66（8）:897-901.
MA Xiu-fang, XIAO Ji-jun, XIAO He-ming, et al. A theoretical study on crystal defect of HMX and HMX/HTPB PBX［J］. Acta Chimica Sinica, 2008, 66(8):897-901. (in Chinese)
［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.
［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.
［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.
［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.
［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.
［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.
［21］申海兰，赵靖松.分子动力学模拟方法概述［J］.装备制造技术,2007,10: 29-30.
SHEN Hai-lan，ZHAO Jing-song. The overview of molecular dynamics simulation［J］. Equipment Manufacture Technology, 2007, 10: 29-30.(in Chinese)
［22］张缨.有机物系溶液结晶过程中形态学控制研究［D］.天津:天津大学,2006.
ZHANG Ying. Study on the morphology control of solution crystallization processes for organic compound［D］. Tianjin: Tianjin University,2006.(in Chinese)
［23］ llen M P. Introduction to molecular dynamics simulation R［M］. San Diego: Academic Press Inc, 2004: 21-28.
［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.
XIAO He-ming, XU Xiao-juan, QIU Ling. Theoretical design of high energy density material［M］. Beijing: Science Press, 2008.(in Chinese)

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