CHINESE JOURNAL OF ENERGETIC MATERIALS
+高级检索
含能材料感度评估的空间位阻指数算法和程序设计
作者:
作者单位:

1.上海大学理学院化学系, 上海 200444;2.上海大学材料基因组工程研究院, 上海 200444;3.中国工程物理研究院化工材料研究所, 四川 绵阳 621999

作者简介:

通讯作者:

基金项目:


Methodology Design for Calculating Steric Hindrance Index as a Descriptor for the Shock Sensitivity of Energetic Materials
Author:
Affiliation:

1.Department of chemistry, College of Science, Shanghai University, Shanghai 200444, China;2.Materials Genome Institute, Shanghai University, Shanghai 200444, China;3.Institute of Chemical Materials, CAEP, Mianyang 621999, China

Fund Project:

  • 摘要
  • |
  • 图/表
  • |
  • 访问统计
  • |
  • 参考文献
  • |
  • 相似文献
  • |
  • 引证文献
  • |
  • 资源附件
    摘要:

    含能材料的撞击感度可以通过分子动力学模拟获得,然而其计算成本昂贵且受部分材料缺乏合适力场的限制。设计了用于评估含能材料撞击感度的空间位阻指数(Steric Hindrance Index,SHI)的计算算法并开发了相应的计算机程序。该算法压缩原子在晶胞内的坐标以模拟含能材料受到撞击时的形变,对指定的滑移系建立新的空间直角坐标系并旋转晶胞以处理任意撞击方向和滑移系,将旋转后的晶胞内分子根据质心的x坐标进行分层,计算每相邻两分子层在投影区域内的重叠面积,归一化后获得空间位阻指数。根据设计的含能材料空间位阻指数算法,计算了在压缩比为0.1时太安(PETN)、苯并三氧化呋咱(BTF)、奥克托今(RDX)和梯恩梯(TNT)的平均SHI依次为0.8707、0.7940、0.4228和0.0924,与文献中上述材料撞击感度呈降低趋势的结果相符。根据SHI判别含能材料的滑移系敏感性与采用分子动力学模拟的温度、化学反应生成物含量等计算结果的判断一致,而计算成本和方法适用性有较大提高。

    Abstract:

    Molecular dynamics simulation is an important method to predict the shock sensitivity of energetic materials, yet it is computationally expensive and needs to use force fields that may be unavailable. Here, an algorithm was designed and implemented in a computer program in Python for calculating the Steric Hindrance Index (SHI), which is a descriptor for evaluating shock sensitivity. The algorithm 1) compresses the crystal unit cell of an energetic material keeping the molecular unit rigid to simulate deformation under shock; 2) establishes a new rectangular coordinate system for the specific slip system and rotates the cell to deal with general shock directions and slip systems; 3) assigns molecular units to layers based on the coordinate of their centroid; 4) calculates the overlapped area of each two adjacent layers after projection along the slip direction; and 5) obtains SHI by normalization of overlapped areas. For PETN, BTF, RDX, and TNT at a compression ratio of 0.1, the calculated average SHI are 0.8707, 0.7940, 0.4228, and 0.0924, respectively, which is consistent with the decreasing order of impact sensitivity mentioned in references. SHI classifies the slip systems in line with those based on molecular dynamics simulations, yet with better computing efficiency and methodological applicability.

    参考文献
    相似文献
    引证文献
文章指标
  • PDF下载次数:
  • HTML阅读次数:
  • 摘要点击次数:
  • 引用次数:
引用本文

崔涛,刘知涵,谢玮,等.含能材料感度评估的空间位阻指数算法和程序设计[J].含能材料,2021,29(3):182-191. DOI:10.11943/CJEM2020174.
CUI Tao, LIU Zhi-han, XIE Wei, et al. Methodology Design for Calculating Steric Hindrance Index as a Descriptor for the Shock Sensitivity of Energetic Materials[J]. Chinese Journal of Energetic Materials, 2021, 29(3):182-191. DOI:10.11943/CJEM2020174.

复制
历史
  • 收稿日期: 2020-07-04
  • 最后修改日期: 2020-12-30
  • 录用日期: 2020-10-22
  • 在线发布日期: 2020-12-25
  • 出版日期: 2021-03-25