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DOE OSTI · 1801496

A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces

Alvarado, Enrique·Liu, Zhu·Servis, Michael J.·Krishnamoorthy, Bala·Clark, Aurora E.
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Abstract

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.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYalgorithmsinterfacesmathematical methodsstructural characteristicssurface structures

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Alvarado, Enrique, Liu, Zhu, Servis, Michael J., Krishnamoorthy, Bala, Clark, Aurora E.. 2020-06-01. A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces. https://doi.org/10.1021/acs.jctc.0c00260

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