基于CL-20的抗高温PBX的分子动力学模拟.
Ya-Fang Chen1, Bao-Guo Wang2, Chun-Guang Wang3
1School of Environmental and Safety Engineering, North University of China, Taiyuan, 030051, China.
Journal of molecular modeling
|January 20, 2025
概括
新的CL-20聚合物结合爆炸物 (PBX) 具有F2602和F2611结合剂,显示出对高温引爆器的热稳定性得到了改善. 分子动力学模拟确定了最佳的结合剂,以在苛刻的条件下提高性能和安全性.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 能量材料 能量材料
背景情况:
- 现有的防火到引爆过渡 (DDT) 引爆器面临的局限性是由于输出电荷在高温 (200°C) 时失效.
- 需要提高引爆器充电材料的热阻力和整体性能.
- 基于六化 (CL-20) 的聚合物结合爆炸物 (PBX) 正被研究为一种潜在的解决方案.
研究的目的:
- 研究基于CL-20的PBX作为高温引爆器的主要充电材料.
- 用分子动力学 (MD) 模拟来评估不同PBX结合物的热阻力和性能.
- 确定最适合的粘合剂,使CL-20能够承受高达200°C的温度.
主要方法:
- 使用材料工作室软件进行了分子动力学 (MD) 模拟.
- 计算包括五种PBX模型的结合能,触发键长度和机械性能.
- 在各种温度和晶体平面下进行模拟,使用COMPASS力场超过1 ns.
主要成果:
- 在环境和高温下,CL-20/F2602表现出最高的结合能和最短的结合启动长度.
- CL-20/F2611在高温下表现出优越的热稳定性,这是由于更强的键.
- CL-20/PCTFE显示出最好的可塑性,而CL-20/F2602具有第二好的可塑性.
结论:
- 带有F2602结合剂的PBX为CL-20提供了出色的稳定性,兼容性和令人满意的柔性.
- 带有F2611结合剂的PBX提供了最佳的热稳定性,这对于高温应用至关重要.
- 在先进的引爆器设计中,F2602和F2611都被确定为CL-20的合适结合剂.
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