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玻璃纳米复合材料的宏观断裂特性来自分子动力学模拟和实证力场

I Delasoudas¹, S V Kallivokas², V Kostopoulos¹

¹Mechanical Engineering & Aeronautics Department, University of Patras, Rio Campus, 26500 Patras, Greece.

The journal of physical chemistry. B

|February 17, 2025

概括

功能化碳纳米管 (CNT) 通过增强界面粘附和负载转移,显著改善环氧纳米复合材料的断裂特性,从而延迟裂传播. 这项研究提供了一种计算效率高的方法来分析纳米复合材料的断裂行为.

科学领域:

材料科学材料科学材料科学
聚合物科学聚合物科学
计算材料科学科学计算材料科学

背景情况:

在玻璃聚合物中计算宏观断裂特性对于材料设计至关重要.
对于聚合物,以前使用分子动力学 (MD) 和实证力场的方法已经存在.
将这些方法扩展到纳米复合材料是必要的,以了解复杂的材料行为.

研究的目的:

扩展以前开发的MD方法来计算玻璃纳米复合材料中的宏观断裂特性.
调查原始与功能化碳纳米管 (CNTs) 对环氧纳米复合材料断裂的影响.
分析受界面粘附影响的负载传递机制和故障模式.

主要方法:

应用分子动力学 (MD) 模拟与实证力场,以环氧纳米复合材料含有原始和基功能化的CNT.
建模了四种系统类型:原始CNT (重量1%和2%) 和功能化的CNT在相似度下.
利用宏观分析模型计算断裂能量和应力强度因子;分析凝聚力的能量和平均平方位移.

主要成果:

与原始的CNT相比,功能化的CNT显著增强了骨折特性.
在功能化的CNT系统中,改善的界面粘附导致了更好的负载转移和延迟裂传播.
凝聚能和平均平方位移分析支持功能化纳米复合材料中增强的负载传递机制.

结论:

CNTs的基功能化显著改善了环氧纳米复合材料的断裂性.
增强的界面粘附是这些材料优越的负载传递和抗破裂的关键.
该研究提出了一种计算效率高的方法,用于评估CNT-环氧纳米复合材料中的断裂特征.

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