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首页> 外文期刊>Propellants, Explosives, Pyrotechnics >Effect of Nitrogen-Doping on Detonation and Stability Properties of CL-20 Derivatives from a Theoretical Viewpoint
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Effect of Nitrogen-Doping on Detonation and Stability Properties of CL-20 Derivatives from a Theoretical Viewpoint

机译：氮气掺杂对CL-20衍生物的爆轰和稳定性特性从理论观点的影响

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摘要

Six nitrogen-doping CL-20 derivatives were designed and investigated as energetic materials at B3LYP/6-31G** level based on the density functional theory method. Results show that nitrogen-doping derivatives exhibit high crystal densities (1.98 approximate to 2.18gcm(-3)) and positive heats of formation (451.68 approximate to 949.68kJmol(-1)). Among nitrogen-doping derivatives, 2,4,6,8,10,12-hexanitro-2,4,6,8,9,10,12-heptaazaisowurtzitane(A1), 2,4,6,8,10,12-hexanitro-2,3,4,6,8,9,10,12-octaazaisowurtzitane(B1) and 2,4,6,8,10,12-hexanitro-1,2,3,4,6,8,9,10,12-nonaazaisowurtzitane(C1) possess better detonation velocity and pressure than CL-20, and A1 gives the best performance (DK-J center dot A1=9.6kms(-1); PK-J center dot A1=43.07GPa). Moreover, the specific impulse, brisance, and power of N-doping CL-20 derivatives are also higher than that of CL-20. The thermal stability and sensitivity of nitrogen-doping molecules were analyzed via the bond dissociation energy (BDE), the characteristic height (h(50)) andelectrostatic sensitivity (E-ES). The results indicate thatthestability of A1, B1 and 2,4,6,8,10,12-hexanitro-1,2,3,4,6,7,8,9,10,12-decaazaisowurtzitane(D1) is comparable with that of CL-20. Considering detonation performance and stability, A1 and B1 may be promising candidates as energetic materials with superior detonation performance and favorable stability.
机译：基于密度泛函理论方法，在B3LYP / 6-31G **水平下设计和研究了六种氮掺杂CL-20衍生物。结果表明，氮掺杂衍生物表现出高晶体密度（1.98近似为2.18gcm（-3））和阳性形成热量（451.68近似至949.68kJmol（-1））。在氮掺杂衍生物中，2,4,6,8,12-12-己酸-2,4,6,8,9,10,12-12-庚唑异尿丁烷（A1），2,4,6,8,10,12 -HEXANITRO-2,3,4,6,8,9,10,12- octaazaisowurtzitane（B1）和2,4,6,8,10,12-12-己酸-1,2,3,4,8,8, 9,10,12-非氮杂禽（C1）具有比Cl-20更好的爆轰速度和压力，A1提供最佳性能（DK-J中心点A1 = 9.6kms（-1）; PK-J中心点A1 = 43.07 GPA）。此外，N掺杂Cl-20衍生物的特定脉冲，稀释和功率也高于Cl-20的型号。通过债券解离能（BDE），特征高度（H（50））和电体诱变性（E-ES）分析氮掺杂分子的热稳定性和灵敏度。结果表明A1，B1和2,4,4,6,8,10,12-12-己基-1,2,3,4,6,7,8,9,10,12-1Daazaisowurtzitane（D1）的性是可比的Cl-20的那个。考虑到爆炸性能和稳定性，A1和B1可能是具有优异的爆轰性能和有利稳定性的能量材料的承诺候选者。

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  • 作者

    Hao Meng-Yao; Chi Wei-Jie; Tian Meng; Li Ze-Sheng;

  • 作者单位

    Beijing Inst Technol Sch Chem &

    Chem Engn Beijing Key Lab Photoelect Electrophoton Convers Key Lab Cluster Sci Minist Educ Beijing 100081 Peoples R China;

    Beijing Inst Technol Sch Chem &

    Chem Engn Beijing Key Lab Photoelect Electrophoton Convers Key Lab Cluster Sci Minist Educ Beijing 100081 Peoples R China;

    Beijing Inst Technol Sch Chem &

    Chem Engn Beijing Key Lab Photoelect Electrophoton Convers Key Lab Cluster Sci Minist Educ Beijing 100081 Peoples R China;

    Beijing Inst Technol Sch Chem &

    Chem Engn Beijing Key Lab Photoelect Electrophoton Convers Key Lab Cluster Sci Minist Educ Beijing 100081 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 爆炸物工业、火柴工业;
  • 关键词

    CL-20; energetic materials; DFT; detonation performance; sensitivity;

    机译：CL-20;能量材料;DFT;爆炸性能;敏感性;

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