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分子动力学模拟碳纳米管直径对交叉连接的酸的特性影响的模拟

Zepeng Wang¹, Xinyan Li¹, Liangchen Yu¹

¹College of Electromechanical Engineering, Qingdao University of Science and Technology, Qingdao 266061, China.

|September 14, 2024

概括

这项研究使用了分子动力学模拟来研究碳纳米管直径如何影响交叉连接的 (ECO) 复合材料. 较大的碳纳米管直径增强相互作用,改善复合材料的性能.

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
计算化学的计算化学

背景情况:

分子动力学 (MD) 模拟对于研究聚合物材料特性是有价值的.
实验数据可以通过MD模拟来补充,以了解材料的行为.

研究的目的:

调查不同碳纳米管 (CNT) 直径对交联化 (ECO) 复合材料的物理化学性能的影响.
模拟和分析CNT与ECO矩阵之间的相互作用,使用MD模拟.

主要方法:

使用MD模拟构建复合模型.
分析参数包括接触面积,相互作用力,自由体积,玻璃过渡温度,平均平方位移,旋转半径和辐射分布函数.
在ECO矩阵中变化的CNT直径.

主要成果:

增加的CNT直径导致了更大的接触面积和CNT与ECO矩阵之间增强的相互作用力.
自由体积分数减少了21.36%,玻璃过渡温度增加了6.5%,具有更大的CNT直径.
平均方位位移和旋转半径减少,表明聚合物链运动受到限制.

结论:

CNT的直径显著影响ECO复合材料的机械和热性能.
由于较大的CNT直径,增强的界面相互作用提高了复合材料的性能.
MD模拟为优化复合材料设计提供了强大的方法.

关键词:

碳纳米管是如何使用的交叉连接交叉连接酸的皮.机械性能机械性能机械性能分子动力学模拟模拟

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