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Computational characterization of surfactant structures on gold surfaces by graph theory

Grant number: 21/11813-9
Support Opportunities:Scholarships abroad - Research Internship - Scientific Initiation
Effective date (Start): April 01, 2022
Effective date (End): July 31, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:André Farias de Moura
Grantee:Davi Augusto Mattoso
Supervisor: Paul Bogdan
Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
Research place: University of Southern California (USC), United States  
Associated to the scholarship:21/03516-4 - Computational study of the interactions of surfactant molecules with gold nanostructures, BP.IC


The present research proposal aims to combine two powerful tools used to study complex systems: Molecular Dynamics (MD) simulations and Graph Theory. MD simulations can provide an insightful and a detailed view of molecular organization at the atomic level of various types of systems, involving tens of thousands of atoms and reaching long timescales. However, these simulations can produce overwhelmingly large amounts of raw data that can be hard do analyze, and traditional methods of analyzing the results, such as radial distribution function, energy components and visual inspections, may not give precise and exact interpretations. To solve this problem, one can use Graph Theory and the tools surrounding (network and fractal analysis) to map the complexity of the molecular arrangement over time with fewer degrees of freedom, improving computational feasibility and providing insightful information. As such, the present project aims at studying the interactions between different surfactants assemblies and gold surfaces, using molecular dynamics simulations to sample the configuration phase space and then analyzing the resulting trajectories by the combination of network and fractal analysis to then map the graphs describing the patterns formed over time. Given the great know-how on graph theory of the Professors at University of Southern California and at UMich, we expect this collaboration to be very fruitful. (AU)

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