在循环负荷下,在热固聚合物中的累积微观损伤的分子动力学模拟
Naoki Yamada1, Mayu Morita1, Maruri Takamura1
1Department of Materials Science and Technology, Graduate School of Advanced Engineering, Tokyo University of Science, Tokyo 125-8585, Japan.
Polymers
|July 13, 2024
概括
热固性树脂的循环加载会导致共价键解离,导致材料损坏. 这项分子动力学研究揭示了这种纳米级损伤如何通过键断,和空隙量化降低机械性能.
科学领域:
- 材料科学 材料科学 材料科学
- 聚合物化学 聚合物化学
- 计算材料科学科学 计算材料科学
背景情况:
- 开发耐用的复合材料需要了解热固化树脂中的纳米损伤.
- 纳米级损伤和机械性能降解之间的相关性尚未完全理解.
研究的目的:
- 调查纳米级损伤和热固性树脂的机械性能降解之间的相关性.
- 使用分子动力学模拟量化微观损伤.
主要方法:
- 用全原子分子动力学 (MD) 模拟来研究在循环负荷下使用的二甲基乙烯二甲 (DGEBA) 和4,4'-二氨基硫 (44-DDS).
- 应用了基于原子间距离标准的键解离算法.
- 微观损伤通过应力-应变曲线,生成和空隙形成来量化.
主要成果:
- 共价键解离的数量随着周期性负载和振幅的增加而增加.
- 增加的债券解离导致更高的生成和空洞形成.
- 在键解离和微观损伤之间发现了明确的相关性,导致非线性和不弹性的材料行为.
结论:
- 这项研究确定了纳米级损伤 (共价键解离) 和热固性树脂中的宏观机械性质降解之间的相关性.
- 这些发现阐明了一种微观的降解过程,涉及到键对齐,序列断裂和空隙形成.
- 开发的MD模拟方法为预测材料降解提供了基础,并有可能进行算法增强.
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