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对DNAN/DNB共晶PBX的分子动力学模拟
Xin-Yi Li1, Bao-Guo Wang2, Ya-Fang Chen1
1School of Environmental and Safety Engineering, North University of China, Taiyuan, 030051, China.
聚乙烯甘醇 (PEG) 增强了DNAN/DNB高温爆料的稳定性和机械性能,使其成为最佳的聚合物粘合剂,以提高高能材料的安全性和性能.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 计算化学计算化学
背景情况:
- 与传统的造爆炸物相比,DNAN/DNB eutectic提供了更高的安全性和热稳定性.
- 聚合物结合剂对于增强DNAN/DNB等高能材料的机械性能至关重要.
- 在不改变现有基础设施的情况下,开发聚合物结合爆炸物 (PBX) 是满足生产需求的关键.
研究的目的:
- 为了建模和预测DNAN/DNB带有各种聚合物结合剂的性爆炸物的特性.
- 评估不同聚合物对DNAN/DNB的稳定性,机械性能和爆炸性能的影响.
- 为基于DNAN/DNB的PBX确定最佳的聚合物粘合剂.
主要方法:
- 使用材料工作室进行了分子动力学 (MD) 模拟.
- 模拟使用了1 fs的时间步骤和在NPT组合下2 ns的总持续时间.
- 在295 K的恒温下,应用了COMPASS力场.
主要成果:
- 在5个测试的PBX中,DNAN/DNB/PEG模型表现出最高的结合能和最短的触发键长度.
- 添加PEG显著提高了DNAN/DNB的稳定性,兼容性和灵敏度.
- 虽然添加粘合剂略有降低了引爆性能,但DNAN/DNB/PEG的整体结果仍然令人满意.
结论:
- 聚乙烯甘醇 (PEG) 被确定为DNAN/DNB优质爆炸物的最佳聚合物粘合剂.
- DNAN/DNB/PEG PBX表现出卓越的全面性能,平衡稳定性和能量性能.
- 这项研究为设计更安全,更有效的聚合物结合爆炸物提供了宝贵的见解.
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