蠕虫状和分支状胶束结构拓扑表征的有效算法
An Efficient Algorithm for Topological Characterisation of Worm-Like and Branched Micelle Structures from Simulations
摘要：
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所需的粘弹性。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评估其结构和动态行为。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沿主链具有尖锐曲率轮廓或密度波动的WLM的挑战。在这里，我们提出了一种新的拓扑算法，用于识别和表征WLM胶束在粒子模拟，具有理想的数学性质，解决短时间在以前的技术。我们将该算法的十二烷基硫酸钠（SDS）胶束的情况下，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。
英文摘要：
Many surfactant-based formulations are utilised in industry as they produce desirable visco-elastic properties at low-concentrations. These properties are due to the presence of worm-like micelles (WLM) 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 behaviour. However, few computational methods exist for measuring key characteristics of WLMs formed in particle simulations. Further, their mathematical formulation are challenged by WLMs with sharp curvature profiles or density fluctuations along the backbone. Here we present a new topological algorithm for identifying and characterising WLMs micelles in particle simulations which has desirable mathematical properties that address short-comings in previous techniques. We apply the algorithm to the case of Sodium dodecyl sulfate (SDS) micelles to demonstrate how it can be used to construct a comprehensive topological characterisation of the observed structures.
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