火炸药学报2016，Vol.39Issue(3)：37-42,6.DOI:10.14077/j.issn.1007-7812.2016.03.007
CL-20／FOX-7共晶的分子动力学模拟
Molecular Dynamics Simulation of CL-20/FOX-7 Co-crystal
摘要
Abstract
Seven kinds of models of 2 ,4 ,6 ,8 ,10 ,12‐hexanitro‐2 ,4 ,6 ,8 ,10 ,12‐hexaazaisow urtzitane (CL‐20 ) /1 ,1‐diamino‐2 ,2‐dinitroethylene (FOX‐7) co‐crystals were constructed based on the hydrogen bond rules of co‐crystal formation .The probability of CL‐20/FOX‐7 co‐crystal formation was investigated using the molecular dynamics (MD) simulation .The radical distribution function (RDF) was used to study the acting force between the molecules in co‐crystal model .X‐ray powder diffraction (XRD) was used to simulate and analyze the difference between XRD peaks of co‐crystal models and pure components .The results show that there are strong hydrogen bonds and Van Der Waals forces between CL‐20 and FOX‐7 .The binding energies of seven kinds of co‐crystal models decrease in the order of Eb (1 0 1)> Eb (1 1 -1)> Eb (randomness surface)> Eb (0 1 1)> Eb (0 0 2)> Eb (1 1 0)> Eb (1 0 -1) .The intermolecular forces of seven kinds of co‐crystal models are stronger when some CL‐20 molecules are substituted by FOX‐7 on the surface (1 0 1) and (1 1 -1) .The XRD peaks of seven kinds of co‐crystal models are quite different from that of pure component CL‐20 or FOX‐7 .Therefore ,it can be predicted that CL‐20 molecule is more easily substituted by FOX‐7 on the surface (1 0 1) to obtain the stable co‐crystal structure in the preparation process of the CL‐20/FOX‐7 co‐crystal .关键词
共晶/分子动力学/六硝基六氮杂异伍兹烷/CL-20/1 ,1-二氨基-2 ,2-二硝基乙烯/FOX-7Key words
co-crystal/molecular dynamics/2 ,4 ,6 ,8 ,10 ,12-hexanitro-2 ,4 ,6 ,8 ,10 ,12-hexaazaisowurtzitane/CL-20/1 ,1-diamino-2 ,2-dinitroethylene/FOX-7分类
军事科技引用本文复制引用
武宗凯,舒远杰,刘宁,丁小勇,吴敏杰,王可,王波,卢莹莹..CL-20／FOX-7共晶的分子动力学模拟[J].火炸药学报,2016,39(3):37-42,6.基金项目
国家自然科学基金资助项目（51373159）；国际（地区）合作与交流项目 （）
