TATB在高温下分解的动力学模拟

余一 张蕾 姜胜利 陈军

余一, 张蕾, 姜胜利, 陈军. TATB在高温下分解的动力学模拟[J]. 高压物理学报, 2018, 32(1): 010106. doi: 10.11858/gywlxb.20170621
引用本文: 余一, 张蕾, 姜胜利, 陈军. TATB在高温下分解的动力学模拟[J]. 高压物理学报, 2018, 32(1): 010106. doi: 10.11858/gywlxb.20170621
YU Yi, ZHANG Lei, JIANG Shengli, CHEN Jun. Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics[J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010106. doi: 10.11858/gywlxb.20170621
Citation: YU Yi, ZHANG Lei, JIANG Shengli, CHEN Jun. Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics[J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010106. doi: 10.11858/gywlxb.20170621

TATB在高温下分解的动力学模拟

doi: 10.11858/gywlxb.20170621
基金项目: 

国家重点研发计划 2016YFB0700801

详细信息
    作者简介:

    余一(1986-), 男, 博士, 助理研究员, 主要从事含能材料反应动力学数值模拟研究.E-mail:yu_yi@iapcm.ac.cn

    通讯作者:

    陈军(1969-), 男, 博士, 研究员, 主要从事爆轰物理及高能炸药反应机理数值模拟研究.E-mail:jun_chen@iapcm.ac.cn

  • 中图分类号: O643.13; O521.2

Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics

  • 摘要: TATB作为一种知名的钝感炸药,其敏感度和反应特性一直是含能材料研究领域的热点问题。采用从头算分子动力学方法,系统模拟了TATB在不同温度、压力以及含有黏结剂情况下的分解反应过程,并逐个分析这些因素对反应机理和反应速率的影响。结果显示:不同温度下反应机理基本保持不变,但反应速率受温度的影响较大;压力对反应前、后期有不同的影响;对于含有氟聚物黏结剂的体系,氟聚物会参与TATB的分解,并改变最终产物的组分。

     

  • 图  TATB晶体结构

    Figure  1.  Crystal structure of TATB

    图  带有F2312黏结剂的TATB模型

    Figure  2.  Model of TATB with F2312 molecule

    图  3 500 K下TATB分解的主要产物和原子间成键数演化曲线((a)主要产物数目; (b)原子间成键数)

    Figure  3.  Main products and bond population curves of TATB decomposition at 3 500 K((a) Main product population; (b) bond population)

    图  不同温度下TATB体系势能的演化曲线

    Figure  4.  Potential energy curves of TATB decomposition at different temperatures

    图  不同密度和压力下TATB分解产物随时间的变化曲线

    Figure  5.  Products population curves of TATB at different densities and pressures

    图  不同温度下含有氟聚物黏结剂和纯TATB体系的势能演化曲线

    Figure  6.  Potential energy curves of TATB with or without fluoropolymer binders at different temperatures

    表  1  TATB晶格参数

    Table  1.   Lattice parameters of TATB

    Method a/nm b/nm c/nm α/(°) β/(°) γ/(°)
    HASEM 0.909 0.901 0.648 107.79 91.80 119.88
    Experiment[20] 0.901 0.903 0.681 108.59 91.82 119.97
    下载: 导出CSV

    表  2  TATB反应动力学参数

    Table  2.   Chemical kinetic parameters of TATB

    Reaction step A/(lg s-1) Ea/(kJ·mol-1) Δq/(J·g-1)
    1 31.8 127.30 925
    2 30.0 209.76 -2 797
    下载: 导出CSV
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出版历程
  • 收稿日期:  2017-07-21
  • 修回日期:  2017-08-28

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