How to Characterize Amorphous Shapes: The Tale of a Reverse Micelle
How to Characterize Amorphous Shapes: The Tale of a Reverse Micelle
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如何表征非晶形状：反胶束的故事
DOI：
10.1021/acs.jpcb.1c09439
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Levinger, Nancy E.
中科院分区：
文献类型：
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作者：
Gale, Christopher D.;Derakhshani-Molayousefi, Mortaza;Levinger, Nancy E.
气溶胶- ot反胶束是一种化学结构，表面活性剂分子自组装以稳定直径为1-10纳米的纳米水滴。虽然通常假设为球形，但全原子分子动力学模拟和一些实验研究预测为非球形。如果这些聚集体不是球形的，那么它们是什么形状？由于评估缺乏规则结构、秩序或对称的物体形状所需的工具还没有很好地发展，我们提出了一套三种直观的指标──坐标对偏心率、凸性和曲率分布──来估计非晶态物体的形状，并演示了它们在模拟气溶胶- ot反胶团上的应用。这些指标都是数学中公认的方法和原则，每个指标都提供了关于形状的独特信息。总之，这些指标提供了对非晶形状的直观描述，促进了量化这些形状的方法，并随时间跟踪它们的变化。
Aerosol-OT reverse micelles represent a chemical construct where surfactant molecules self-assemble to stabilize water nanodroplets 1–10 nm in diameter. Although commonly assumed to adopt a spherical shape, all-atom molecular dynamics simulations and some experimental studies predict a nonspherical shape. If these aggregates are not spherical, then what shape do they take? Because the tools needed to evaluate the shape of something that lacks regular structure, order, or symmetry are not well developed, we present a set of three intuitive metrics─coordinate-pair eccentricity, convexity, and the curvature distribution─that estimate the shape of an amorphous object, and we demonstrate their use on a simulated aerosol-OT reverse micelle. These metrics are all well-established methods and principles in mathematics, and each provides unique information about the shape. Together, these metrics provide intuitive descriptions of amorphous shapes, facilitate ways to quantify those shapes, and follow their changes over time.