分子动力学模拟透行为在环氧树脂系统中
Chang Gao1, Hongzhi Chen2, Hao Xu1
1School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, China.
Polymers
|July 12, 2025
概括
液态储存的环氧树脂中的透是安全问题. 分子动力学模拟表明,较高的交叉连接减少了透,而低温增加了透,为更好的容器设计提供了洞察力.
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.
- 航空航天工程 航空航天工程
背景情况:
- 在复合压力容器中储存液 (LH2) 对航空航天至关重要.
- 通过环氧树脂矩阵透气对冷容器的完整性和安全性构成风险.
- 在环氧树脂中透的微尺度行为尚未得到充分理解.
研究的目的:
- 用分子动力学 (MD) 模拟来研究环氧树脂系统中的分子透.
- 分析交联度和温度对透度的影响.
- 探索材料缺陷对透性的影响.
主要方法:
- 用分子动力学 (MD) 模拟来研究两个环氧树脂系统 (DGEBA与DDM和PEA固化剂) 中的透.
- 模拟分析了不同交叉连接密度和温度的影响.
- 使用单轴拉伸模拟来引入缺陷并模拟它们对透的影响.
主要成果:
- 发现,增加交叉连接密度可以通过创建更曲折的扩散通路来抑制气透.
- 吸附和透表现出对温度的高度敏感性,在较低的温度下透率增加.
- 模拟的微缺陷与实验透度有很好的一致性,验证了模型的现实性.
结论:
- 这些发现为在环氧树脂中透的微尺度机制提供了关键的理论见解.
- 优化交叉连接和理解温度效应可以减轻透.
- 这项研究有助于开发先进的环氧树脂,以便在航空航天应用中更安全,更有效地储存液态.
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