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

preprint
submitted on 16.03.2020 and posted on 17.03.2020 by Enrique Alvarado, Zhu Liu, Michael J. Servis, Bala Krishnamoorthy, Aurora Clark
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.

Funding

THE INTERFACIAL CHEMISTRY OF SOLVENT EXTRACTION: PREDICTIVE INSIGHT INTO MECHANISMS AND KINETIC REGIMES FOR ACTINIDE SEPARATIONS

Basic Energy Sciences

Find out more...

NSF DBI-1661348

NSF DMS-1819229

History

Email Address of Submitting Author

enrique.alvarado@wsu.edu

Institution

Washington State University

Country

United States of America

ORCID For Submitting Author

0000-0002-8616-2953

Declaration of Conflict of Interest

No conflict of interest

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in Journal of Chemical Theory and Computation

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