基于CL-20/TNT的聚合物结合爆炸物的相互作用,不敏感性和导热性通过分子动力学模拟
Shenshen Li1, Qiaoli Li1, Jijun Xiao1
1Molecules and Materials Computation Institute, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China.
International journal of molecular sciences
|August 12, 2023
概括
像Estane5703这样的聚合物结合剂通过改善与CL-20/TNT的相互作用来降低爆炸敏感性. 增加粘合剂与爆炸物接触面积进一步提高了安全性,而特定的晶体平面增加提高了导热性.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 聚合物结合爆炸物 (PBX) 使用结合剂来降低爆炸敏感性并改善界面相互作用.
- PBX的导热性对于防止局部热度和潜在的爆炸至关重要.
- 了解粘合剂-爆炸性接口是设计更安全,更稳定的能量材料的关键.
研究的目的:
- 研究Estane5703 (聚氨) 和CL-20/TNT联合晶体之间的粘合剂-爆炸性界面相互作用.
- 分析这些相互作用对PBX的灵敏度和导热率的影响.
- 建立基于接口触发键的PBX灵敏性的理论标准.
主要方法:
- 用分子动力学 (MD) 模拟来研究使用Estane5703结合剂和CL-20/TNT矩阵的PBX.
- 用反向非平衡分子动力学 (rNEMD) 模拟来计算导热率.
- 进行了对相关函数分析和触发键分析,以评估界面相互作用和灵敏度.
主要成果:
- 在Estane5703和CL-20/TNT之间确定了结相互作用.
- 降低CL-20/TNT敏感性主要归因于其与Estane5703.3的接触.
- 将Estane5703添加到CL-20/TNT的 (1 0 0) 水晶平面中,提高了热导率,与其他平面不同.
结论:
- 增加CL-20/TNT和Estane5703之间的接触面积可以进一步降低PBX的灵敏度.
- 理论上,PBX的灵敏度可以与界面和内部触发键相关联.
- 埃斯坦5703在基于CL-20/TNT的PBX中增强了导热能力,特别是在与 (1 0 0) 晶体平面相互作用时.
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