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通过高分辨率计算显微镜看到纤维形成

Tomasz K Piskorz¹, Vasudevan Lakshminarayanan¹, Alex H de Vries²

¹Department of Chemical Engineering, Delft University of Technology, van der Maasweg 9, Delft, 2629 HZ, The Netherlands. tomasz.k.piskorz@gmail.com.

Faraday discussions

|May 23, 2025

概括

这项研究揭示了超分子纤维是如何形成的,从初始单体的崩到捆绑. 了解这些自组装动态是设计新材料的关键.

科学领域:

超分子化学超分子化学
材料科学是一种材料科学.
生物物理学的生物物理.

背景情况:

超分子纤维在生物系统和先进材料中至关重要.
了解纤维形成需要详细的能源景观见解.
分子构建块和最终结构之间的联系是复杂的.

研究的目的:

为了研究1,3,5-cyclohexanetricarboxamide纤维的多阶段形成.
阐明核化,延长,二次核化和捆绑的动态.
为了绘制超分子纤维组合的能量景观.

主要方法:

利用了分子动力学模拟的马尔科夫状态建模.
为了准确的建模,采用了可偏化的CHARMM Drude力场.
模拟涵盖了高达微秒的时间尺度.

主要成果:

在核化过程中观察到快速的单体崩,形成无序的组合,成熟为核.
确定了延长和二次核化作为由单体密度影响的竞争过程.
捆绑涉及初始纤维协会,然后通过表面重组稳定.

结论:

提供了对超分子纤维形成阶段的全面见解.
证明了单体密度在竞争生长机制中的关键作用.
通过表面相互作用和芳香群相互作用揭示了捆稳定机制.

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