Herein, we report an example of using scanning transmission electron microscopy to determine the mass-per-length of supramolecular nanofibers. Together with the measurement of the diameter of nanofibers via transmission electron microscopy, we could estimate the packing density of assembling molecules along the nanofibers. A parallel unbiased de novo simulation screens and reveals the most plausible molecular packing pattern of small molecules along the supramolecular nanofibers. Remarkably, the simulated packing patterns and density correlate well with the experimental measurements. Unexpectedly, the naphthalene groups are likely facing outward, creating a hydrophobic surface, which is driven by the geometry of the hydrogelator molecule. Overall, this study establishes a complementary method to determine molecular arrangement along the supramolecular nanofibers, which is potentially useful for the guidance of rational design of biomaterials based on self-assembly.

中文翻译：

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通过按长度质量测量和从头模拟 确定超分子纳米纤维的堆积模型†

在此，我们报告一个使用扫描透射电子显微镜确定超分子纳米纤维的质量/长度的例子。连同通过透射电子显微镜测量纳米纤维的直径，我们可以估计沿着纳米纤维的组装分子的堆积密度。并行无偏从头模拟筛选并揭示了沿超分子纳米纤维的小分子最合理的分子堆积模式。值得注意的是，模拟的填充模式和密度与实验测量值具有很好的相关性。出乎意料的是，萘基可能面向外，形成疏水表面，该表面由水凝胶化剂分子的几何形状驱动。总的来说，这项研究建立了一种确定沿着超分子纳米纤维的分子排列的互补方法，这对于指导基于自组装的生物材料的合理设计具有潜在的指导意义。