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

Enrique AlvaradoZhu LiuMichael J ServisBala KrishnamoorthyAurora E Clark
Published in: Journal of chemical theory and computation (2020)
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.
Keyphrases
  • machine learning
  • deep learning
  • neural network
  • high resolution
  • healthcare
  • public health
  • molecular dynamics simulations
  • biofilm formation
  • escherichia coli
  • mass spectrometry
  • candida albicans
  • electron transfer