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ε-CL-20冲击感度各向异性规律的分子动力学模拟研究
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北京理工大学爆炸科学与安全防护全国重点实验室, 北京 100081

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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)


Simulation Study on the Anisotropy Rule of Impact Sensitivity of ε-CL-20
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State Key Laboratory of Explosion Science and Safety Protection, Beijing Institute of Technology, Beijing 100081, China

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    摘要:

    为了揭示笼状含能材料六硝基六氮杂异伍兹烷(hexanitrohexaazaisowurtzitane, ε-CL-20)冲击感度各向异性规律,采用低梯度色散校正的反应性力场(reactive force field with low-gradient dispersion corrections,ReaxFF-lg)和分子动力学方法,分别垂直ε-CL-20的6个重要晶面(010)、(110)、(20)、(011)、(11)和(001)进行多尺度冲击加载模拟,考察体系内应力、温度以及化学反应与冲击方向的关联规律。结果表明ε-CL-20具有明显的冲击感度各向异性,6个重要晶面冲击感度强弱顺序为:(010)>(110)>(20)≈(011)>(11)>(001)。垂直于(010)晶面冲击时体系的力-热-化学响应最强、感度最高,垂直于(001)晶面冲击时体系的力-热-化学响应最弱、感度最低。以ε-CL-20不同晶面冲击响应特性为基础,总结了平面层状堆积含能材料的冲击感度各向异性规律,即当冲击方向平行于分子层时冲击感度最高,垂直于分子层时冲击感度最低。

    Abstract:

    To investigate the anisotropy of impact sensitivity of the cage-like energetic material hexanitrohexaazaisowurtzitane (ε-CL-20),this work used the ReaxFF-lg reactive force field and molecular dynamics method, multiscale impact loading simulations were performed on six typical crystallographic planes: (010), (110), (20), (011), (11), and (001). The correlation between stress, temperature, chemical reactions, and the direction of impact was analyzed. Results indicate a pronounced anisotropy in the impact sensitivity of ε-CL-20, with the sensitivity ranking of the planes as (010)>(110)>(20)≈(011)>(11)> (001). The system exhibits the strongest thermo-mechanical and chemical responses when impacted perpendicular to the (010) plane, implying the highest sensitivity. In contrast, the weakest responses and lowest sensitivity occurs when impacted perpendicular to the (001) plane. Based on these findings, for planar layered energetic materials, impacts parallel to the molecular layers yield the highest sensitivity, while the impacts perpendicular to the molecular layer opposite result in low sensitivity.

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梁琳,王亚军,甘强,等. ε-CL-20冲击感度各向异性规律的分子动力学模拟研究[J]. 含能材料,DOI:10.11943/CJEM2024121.

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  • 收稿日期: 2024-05-16
  • 最后修改日期: 2024-10-27
  • 录用日期: 2024-11-05
  • 在线发布日期: 2024-11-19
  • 出版日期: