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

preprint
submitted on 16.03.2020, 09:34 and posted on 17.03.2020, 06:56 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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