A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces
A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces
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DOI：
10.1021/acs.jctc.0c00260
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发表时间：
2020-07-14
影响因子：
5.5
通讯作者：
Clark, Aurora E.
中科院分区：
文献类型：
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作者：
Alvarado, Enrique;Liu, Zhu;Clark, Aurora E.
众所周知，在软物质界面上方或下方突出的结构特征与界面介导的化学反应和运输过程有关。这是一个挑战，开发一个强大的算法来识别这些组织的表面结构，因为形态可以是高度变化的，它们可能存在于一个界面上含有显着的界面粗糙度。一种新的算法，采用几何测量理论，代数拓扑和优化的概念，以确定候选结构在软物质表面，然后，使用概率的方法，排名他们的可能性是一个复杂的结构特征。该算法进行了测试的表面活性剂负载的水/油界面，其中它是鲁棒的识别负责水运输对一组通过目视检查确定的突起。据我们所知，这是应用几何测度理论分析化学/材料科学系统性质的第一个例子。
The structural features that protrude above or below a soft matter interface are well-known to be related to interfacially mediated chemical reactivity and transport processes. It is a challenge to develop a robust algorithm for identifying these organized surface structures, as the morphology can be highly varied and they may exist on top of an interface containing significant interfacial roughness. A new algorithm that employs concepts from geometric measure theory, algebraic topology, and optimization is developed to identify candidate structures at a soft matter surface, and then, using a probabilistic approach, to rank their likelihood of being a complex structural feature. The algorithm is tested for a surfactant laden water/oil interface, where it is robust to identifying protrusions responsible for water transport against a set identified by visual inspection. To our knowledge, this is the first example of applying geometric measure theory to analyze the properties of a chemical/materials science system.