冲击Hugoniot新设计的热塑性弹性体的计算和与经典结合剂埃斯坦的比较
Wenyu Zhou1,2, Huarong Li1, Luoxia Cao1
1Institute of Chemical Materials, China Academy of Engineering and Physics, Mianyang 621900, China.
The journal of physical chemistry. B
|March 11, 2024
概括
研究人员通过计算冲击Hugoniot值来设计用于聚合物结合爆炸物 (PBX) 的新型热塑性弹性体 (TPE) 结合剂. 与标准的Estane粘合剂相比,一些TPE显示出有希望的冲击性能.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 聚合物科学 聚合物科学
背景情况:
- 聚合物结合爆炸物 (PBX) 需要具有特定机械性能的结合剂.
- 热塑性弹性体 (TPEs) 是PBX配方中常用的结合剂.
- 了解结合剂的冲击Hugoniot行为对于PBX性能至关重要.
研究的目的:
- 为PBX应用设计新的TPE粘合剂候选物.
- 为了评估新设计的TPE的冲击Hugoniot特性.
- 研究TPE结构参数对冲击反应的影响.
主要方法:
- 使用了平衡分子动力学 (MD) 模拟.
- 混合规则方法被用于计算.
- 对180个TPE计算了冲击Hugoniot值.
主要成果:
- 硬段对休冈尼奥曲线的影响随着聚合度的增加而减少.
- 硬段域中的键影响了冲击Hugoniot.
- 软段类型和硬段含量影响TPE冲击Hugoniot和体积压缩.
结论:
- 根据其冲击性能,一些新的TPE显示出作为PBX结合剂的潜力.
- 该研究提供了关于PBX中TPE结合剂的结构-属性关系的见解.
- 与Estane的比较证实了有前途的TPE候选人的选择.
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