含能材料2024，Vol.32Issue(7)：711-725,15.DOI:10.11943/CJEM2024063
异伍兹烷衍生物高温热分解规律分子动力学模拟
Molecular Dynamics Simulation on the High Temperature Thermal Decomposition of Derivatives of Isowurtzitane
摘要
Abstract
Isowurtzitane derivatives are currently one of the most potential cage energetic compounds.In order to systematically study the high temperature thermal decomposition law of isowoodsane derivatives and clarify their detonation mechanism,in this work,the thermal decomposition properties of hexanitrohexaazaisowurtzitane(ε-CL-20),4,10-dinitro-2,6,8,12-tetra-oxa-4,10-diaztetracyclododecane(TEX)and 4,10-diazomethyl-2,6,8,12-tetranitrohexaazaisowurzane(BATNIW)under high temperature(1500-3500 K)were studied by molecular dynamic simulations with ReaxFF-lg reactive force field and molecular dynamics method.The results show that the denitro and ring opening are the main initial reactions of ε-CL-20,TEX and BATNIW,in which the ring opening mainly occurs at the C—N bonds or C—O bonds of the five membered rings.Among the de-composition products,the yields of CO2 and H2 change significantly under different temperature,while content of N2 are similar at temperature higher than 3000 K.The decomposition of BATNIW produced N2 with the highest reaction rate and the maximum yield.During the thermal decomposition of TEX,clusters could easily be produced,and glyoxal could be regarded as its charac-teristic product.The order of thermal decomposition activation energy of the three derivatives is TEX>BATNIW>ε-CL-20,which suggests TEX shows the best stability.This work preliminarily reveals the relationship between the molecular structure and thermal decomposition of three isowurtzitane derivatives.关键词
异伍兹烷衍生物/六硝基六氮杂异伍兹烷/高温热分解/分子动力学方法/ReaxFF-lg反应性力场Key words
energetic isowurtzitanes/hexanitrohexaazaisowurtzitane/thermal decomposition/molecular dynamics/ReaxFF-lg Re-active force field分类
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甘强,张文博,王亚军,梁琳,任姝,李根,何佳峻,冯长根..异伍兹烷衍生物高温热分解规律分子动力学模拟[J].含能材料,2024,32(7):711-725,15.基金项目
国家自然科学基金(22275018),爆炸科学与技术国家重点实验室(北京理工大学)自主课题(QNKT20-04) National Natural Science Foundation of China(No.22275018),Project of State Key Laboratory of Explosion Sci-ence and Technology of Beijing Institute of Technology(No.QNKT20-04) （22275018）
