CHINESE JOURNAL OF ENERGETIC MATERIALS
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共晶炸药晶体稳定性和爆轰能量提升策略的理论研究
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1.湘潭大学材料科学与工程学院, 湖南 湘潭 411105;2.中物院高性能数值模拟软件中心, 北京 100088;3.重庆市超常配位键工程与先进材料技术重点实验室, 长江师范学院0;4.南洋理工大学, 新加坡 639798;5.北京应用物理与计算数学研究所, 北京 100088

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国家自然科学基金(11604017,21875024),浙江省自然科学基金 (LY18E060005)


Theoretical Study on Improvement Strategy of Crystal Stability and Detonation Energy of Cocrystal Explosive
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Affiliation:

1.School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China;2.CAEP Software Center for High Performance Numerical Simulation, Beijing 100088, China;3.Key Laboratory of supernormal Coordination Bond Engineering and Advanced Materials Technology, Yangtze Normal University, Chongqing 4081410;4.Nanyang Technological University, 639798 Singapore;5.Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

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    摘要:

    为探究影响共晶炸药晶体稳定性和爆轰能量的关键因素,基于第一性原理方法对六硝基六氮杂异伍兹烷/奥克托今(CL-20/HMX)、六硝基六氮杂异伍兹烷/三硝基甲苯(CL-20/TNT)、苯并三氧化呋咱/1,3,5-三硝基苯(BTF/TNB)、3-硝基-1,2,4-三唑-5-酮/5,6,7,8-四氢四唑并三嗪 (NTO/TZTN)等16种共晶炸药的晶体结构、分子间相互作用、物理化学性质参数、晶体稳定性及爆轰能量进行了研究。结果表明,分子间氢键强度小于21 kJ·mol-1时,共晶晶体稳定性主要由氢键数量决定;氢键强度大于21 kJ·mol-1时,共晶晶体稳定性主要由氢键强度决定。相对于单组分炸药,共晶炸药大多具有较好的氧平衡和氮含量,但晶体密度普遍较小,导致爆轰能量相对于单组分炸药并无明显优势。以CL-20共晶炸药为例,共晶设计需提升分子间氢键的强度,而非仅增大氢原子计量比、增加氢键数量以提升晶体稳定性。该策略能兼顾较好的氧平衡、氮含量和晶体密度,从而实现共晶炸药晶体稳定性和爆轰能量的实质性提升。

    Abstract:

    The calculations of the crystal structures, in-crystal intermolecular interactions, physicochemical properties, crystal stability and detonation performance for 16 reported cocrystal explosives were carried out to explore their effect on crystal stability and detonation performance of cocrystal explosives. We show that the crystal stability of the cocrystal explosives is mainly determined by the hydrogen bonding (HB) amount when the HB strength is less than 21 kJ·mol-1. When the HB strength is more than 21 kJ·mol-1, the crystal stability of the cocrystal explosives is mainly determined by the HB strength. Compared to traditional single-component explosives, the reported 16 cocrystals exhibit better nitrogen content and oxygen balance, but their material densities and detonation performance are less competitive. Through the analysis of CL-20 cocrystal explosives, it is theoretically suggested that enhancing HB strength, instead of introducing more hydrogen atoms to increase HB amount, could be useful to improve crystal stability of cocrystal explosives. This strategy can simultaneously meet the requirement of oxygen balance and nitrogen content in resulting satisfactory detonation performance of cocrystal explosives.

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引用本文

李重阳,黄勇力,孙长庆,等.共晶炸药晶体稳定性和爆轰能量提升策略的理论研究[J].含能材料, 2020, 28(9):854-860. DOI:10.11943/CJEM2020020.
LI Chong-yang, HUANG Yong-li, SUN Chang-qing, et al. Theoretical Study on Improvement Strategy of Crystal Stability and Detonation Energy of Cocrystal Explosive[J]. Chinese Journal of Energetic Materials, 2020, 28(9):854-860. DOI:10.11943/CJEM2020020.

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  • 收稿日期: 2020-01-20
  • 最后修改日期: 2020-06-22
  • 录用日期: 2020-04-27
  • 在线发布日期: 2020-06-17
  • 出版日期: 2020-09-25