在天然中模拟NXT修改的分散机制的分子动力学模拟
Chunmei Lv1, Fei Niu2, Rongfeng Jiang2
1School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China.
用3-Octanoylthio-1-propyltriethoxysilane (NXT) 修饰的显著提高了天然 (NR) 复合材料的性能. 这种修改增强了 dispersion,并加强了填充剂-的相互作用,提高了拉伸强度等机械性能.
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
- 计算化学计算化学
背景情况:
- 散和界面兼容性是天然 (NR) 复合材料的关键挑战.
- 改进这些方面对于提高基于NR的材料的机械性能至关重要.
研究的目的:
- 在NR中研究3-Octanoylthio-1-propyltriethoxysilane (NXT) 修饰的的分散行为.
- 为了阐明NR复合材料与NXT修饰的的改进机械性能背后的分子机制.
主要方法:
- 用分子动力学模拟来建模NR,NR/SiO2和NR/NXT-SiO2复合材料.
- 辐射分布函数 (RDF) 用于分析填充剂分散和相互作用.
- 为了评估机械性能,进行了单轴拉伸变形模拟.
主要成果:
- 由于填充剂之间的键减少,NXT-修改的 (NXT-SiO2) 显示出出色的分散性.
- 与未经修改的 (SiO2) 相比,NXT-SiO2表现出更强的相互作用力和与NR更好的兼容性.
- 模拟显示,使用NXT-SiO2.2复合材料的抗拉强度和断裂强度显著增加.
结论:
- 在NR复合材料中,NXT修改增强了 dispersion和填充剂-的兼容性.
- 改善的机械性能归因于NXT-SiO2.2引起的自然链分布的改变.
- 这项研究为设计高性能复合材料提供了分子层面的理解.
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