在理想的动态共价网络中将分子行为与宏观性质联系起来
Bruno Marco-Dufort1, Ramon Iten1, Mark W Tibbitt1
1Macromolecular Engineering Laboratory, Department of Mechanical and Process Engineering, ETH Zurich, 8092 Zurich, Switzerland.
Journal of the American Chemical Society
|August 19, 2020
概括
本研究提供了一个框架,将动态共价网络 (DCvN) 化学与宏观性质联系起来. 了解动态共价 Ester 水凝中的分子行为使得更好的材料设计成为可能.
科学领域:
- 材料科学
- 聚合物化学
- 超分子化学
背景情况:
- 动态共价网络 (DCvN) 对可回收热聚合物和自愈水凝等先进材料至关重要.
- 目前尚不清楚DCvN连接化学与散装材料特性之间的联系.
研究的目的:
- 开发一个预测框架,将动态连接的化学景观与DCvN中的复杂网络行为联系起来.
- 阐明控制动态共价乙烯基的粘弹性特性的分子机制.
主要方法:
- 作为模型系统使用了基于乙烯的理想动态共价.
- 开发了物理模型,将粘弹性特性 (剪切类风力学) 与分子连接行为 (光,NMR,DFT) 联系起来.
- 与过渡状态理论集成的剪切重力学来分析反应动力学和热力学.
主要成果:
- 在结点和宏观粘弹性之间建立了定量联系.
- 网络重组的定量化动力学和热力学,揭示了首选的反应途径.
- 证实了沃尔夫型酸的"松"机制.
结论:
- 通过分子级机械方法对动态聚合物网络的高级理解.
- 证明了DCvN属性的合理设计和预测的强大框架.
- 实现了基于动态共价化学的材料的改进预测,设计和应用.
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