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热塑性聚氨/富勒烯纳米复合材料的结构和动态特性:一个分子动力学模拟研究

Jianxiang Shen^1,2,3, Xue Li⁴, Ping Li²

¹State Key Lab of Chemical Engineering, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, P. R. China. shentu@zju.edu.cn.

Physical chemistry chemical physics : PCCP

|October 4, 2023

概括

这项研究使用分子动力学模拟来探索热塑性聚氨 (TPU) /富勒 (C60) 纳米复合材料. 富勒烯添加会影响玻璃过渡,热膨胀和聚合物流动性,违反标准扩散模型.

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
纳米技术纳米技术

背景情况:

热塑性聚氨 (TPU) 是一种具有调节性质的多功能聚合物.
富勒和C60一样,是具有独特电子和结构特性的碳纳米材料.
聚合物纳米复合材料通过纳米颗粒的整合提供了增强的材料性能.

研究的目的:

研究TPU/C60纳米复合材料的结构和动态特性.
了解C60对TPU玻璃过渡,热膨胀和聚合物流动性的影响.
分析聚合物-C60相互作用和C60在TPU矩阵中的扩散行为.

主要方法:

使用了原子学分子动力学模拟.
分析包括玻璃过渡温度 (Tg),热膨胀系数,平均平方位移和债券重定向自相关函数.
计算了TPU-C60相互作用能量和C60扩散系数 (转换和旋转).

主要成果:

随着C60含量的增加,观察到Tg的轻微增加和Tg以上热膨胀的显著减少.
由于静电和pi-pi堆叠相互作用,TPU硬段的移动性比软段更受限制.
抑制了C60扩散,违反了斯托克斯-爱因斯坦关系,归因于聚合物链介导相互作用.

结论:

与纯TPU相比,TPU/C60纳米复合材料的热和动态性能发生了变化.
TPU和C60之间的相互作用显著影响了聚合物链动态和C60扩散.
这项研究为聚合物/富勒烯纳米复合材料的结构-性质关系提供了原子学的见解.

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