石墨烯对多乙烯中性聚钢的形状和动态的影响
Krishna Patel1, Bhushan Dharmadhikari2, Prabir Patra3
1Department of Chemical Engineering, Indian Institute of Technology Delhi, Hauz Khas, 110016, New Delhi, India.
一个隔离的石墨烯板对托卢烯中的触动性聚钢 (aPS) 链尺寸的影响最小. 分子动力学模拟表明石墨烯主要影响局部结构,而不是整体链统计,指导聚合物纳米复合材料设计.
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:
- 聚合物纳米复合材料使用纳米尺度填充剂来增强功能.
- 孤立石墨烯对溶液中的聚合物链行为的特定影响尚不清楚.
研究的目的:
- 为了研究一个隔离的石墨烯板如何影响到多中无活性聚烯 (aPS) 链的结构和运输特性.
- 为设计聚合物纳米复合材料提供定量见解.
主要方法:
- 使用COMPASS II力场进行全原子分子动力学模拟.
- 对aPS寡合物 (30和50个重复单位) 进行了模拟,包括带有石墨烯板和没有石墨烯板.
- 分析包括链条尺寸,形状统计,凝聚力的能量密度和扩散性.
主要成果:
- 石墨烯对全球链维度 (端到端距离,旋转半径) 的影响有限.
- 当地结构变化和凝聚力的能量密度受到石墨烯的影响.
- 由于石墨烯的存在,aPS链的扩散性略有改变.
结论:
- 一个隔离的石墨烯板主要调节托卢中无氧聚烯链的局部结构.
- 全球链统计在很大程度上不受影响,为纳米复合材料提供了设计灵活性.
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