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A Geometric Measure Theory Approach to Identify Complex Structural Features on Soft Matter Surfaces
Author(s) -
Enrique Alvarado,
Zhu Liu,
Michael J. Servis,
Bala Krishnamoorthy,
Aurora E. Clark
Publication year - 2020
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.0c00260
Subject(s) - measure (data warehouse) , soft matter , computer science , interface (matter) , surface (topology) , probabilistic logic , feature (linguistics) , rank (graph theory) , algorithm , biological system , data mining , artificial intelligence , mathematics , geometry , chemistry , combinatorics , linguistics , philosophy , colloid , bubble , maximum bubble pressure method , parallel computing , biology
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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