Efficient Algorithm for the Topological Characterization of Worm-like and Branched Micelle Structures from Simulations
Efficient Algorithm for the Topological Characterization of Worm-like and Branched Micelle Structures from Simulations
复制标题
通过模拟对蠕虫状和支化胶束结构进行拓扑表征的有效算法
DOI：
10.1021/acs.jctc.0c00311
复制
发表时间：
2020
影响因子：
5.5
通讯作者：
Peters, Thomas J.
中科院分区：
文献类型：
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作者：
Conchuir, Breanndan O.;Gardner, Kirk;Jordan, Kirk E.;Bray, David J.;Anderson, Richard L.;Johnston, Michael A.;Swope, William C.;Harrison, Alex;Sheehy, Donald R.;Peters, Thomas J.
许多基于表面活性剂的制剂在工业中使用，因为它们在低浓度下产生期望的粘弹性。这些特性是由于蠕虫状胶束（WLM）的存在，因此，了解导致WLM形成的过程具有重要意义。各种实验技术已经应用于这个问题，取得了一定的成功，但可能会遇到问题，探测关键的微观特征或感兴趣的特定制度。计算机模拟的补充使用可以提供另一种途径来访问其结构和动态行为。然而，很少有计算方法存在用于测量粒子模拟中形成的WLM的关键特性。此外，它们的数学公式受到WLM的挑战，这些WLM具有沿主链沿着的尖锐曲率轮廓或密度波动。在这里，我们提出了一种新的拓扑算法，用于识别和表征粒子模拟中的WLM，它具有理想的数学特性，解决了以前技术中的缺点。我们将该算法的情况下，十二烷基硫酸钠胶束演示它如何可以用来构建一个全面的拓扑表征所观察到的结构。
Many surfactant-based formulations are utilized in industry as they produce desirable viscoelastic properties at low concentrations. These properties are due to the presence of worm-like micelles (WLMs), and as a result, understanding the processes that lead to WLM formation is of significant interest. Various experimental techniques have been applied with some success to this problem but can encounter issues probing key microscopic characteristics or the specific regimes of interest. The complementary use of computer simulations could provide an alternate route to accessing their structural and dynamic behavior. However, few computational methods exist for measuring key characteristics of WLMs formed in particle simulations. Further, their mathematical formulations are challenged by WLMs with sharp curvature profiles or density fluctuations along the backbone. Here, we present a new topological algorithm for identifying and characterizing WLMs in particle simulations, which has desirable mathematical properties that address shortcomings in previous techniques. We apply the algorithm to the case of sodium dodecyl sulfate micelles to demonstrate how it can be used to construct a comprehensive topological characterization of the observed structures.