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A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces.
Journal of Chemical Theory and Computation ( IF 5.5 ) Pub Date : 2020-06-01 , DOI: 10.1021/acs.jctc.0c00260
Enrique Alvarado 1 , Zhu Liu 2 , Michael J Servis 2 , Bala Krishnamoorthy 3 , Aurora E Clark 2
Affiliation  

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.

中文翻译:

确定软物质表面复杂结构特征的一种几何测量理论方法。

众所周知,突出于软物质界面之上或之下的结构特征与界面介导的化学反应性和传输过程有关。开发一种可靠的算法来识别这些有组织的表面结构是一个挑战,因为形态可能会高度变化,并且它们可能存在于包含明显界面粗糙度的界面顶部。开发了一种新算法,该算法采用了几何测量理论,代数拓扑和优化的概念,以识别软物质表面的候选结构,然后使用概率方法对它们成为复杂结构特征的可能性进行排序。测试了该算法的表面活性剂负载水/油界面,相对于通过目视检查确定的一组,能够可靠地识别出负责水传输的凸起。就我们所知,这是应用几何测量理论分析化学/材料科学系统特性的第一个示例。
更新日期:2020-07-14
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