Advanced Modeling and Simulation of Solvent Extraction Systems - How Topological Data Analysis is Changing the Simulation Landscape

Event Sponsor: 
Mathmatics and Computer Science Division Seminar - LANS
Start Date: 
Dec 12 2018 - 10:30am
Building 240/Room 4301
Argonne National Laboratory
Michael Servis
Speaker(s) Title: 
Washington State University

Molecular dynamics simulation is an emerging tool to describe complex solution phase association of molecular species, including solutions with applications to liquid/liquid separations. While simulations provide exact molecular positions, meaningfully quantifying the association and structure of those molecules requires additional modeling or analysis. This talk will cover several examples of generating insight into solution phase behavior using graph theoretic descriptions of molecular-scale correlations. In the first topic, intermolecular connectivity of liquid water is represented using graph theory. Molecular motions are identified through so-called transition matrices, where patterns in the changing connectivity between neighboring water molecules are identified to understand the dynamic pathways between configurations. In the second topic, PageRank is used to uniquely map the local connectivity pattern of an ion in solution to a single collective variable. That collective variable then can be used to drive the solvation environment of the ion in simulation from one structure to another through PageRank space. Lastly, simulations show that water protrusions form at the surfactant-laden liquid/liquid interface, leading to transfer of water between phases. Understanding the role of the surfactant in promoting protrusions, and therefore water transport, requires algorithmic identification of such interfacial features. We demonstrate that those protrusions can be identified by their spatial connectivity using network analysis.

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Upcoming Seminars
November 7, 2018, "Sandeep Madireddy MCS seminar, see" 10:30:00 - 11:30:00
November 13, 2018, "Quantifying the uncertainty in cardiovascular digital twins through model reduction, Bayesian inference and propagation using model ensembles." Daniele Schiavazzi, Assistant Professor, Department of Applied and Computational Mathematics and Statistics, Notre Dame
November 14, 2018, "Vishwas Rao MCS seminar, see"
November 28, 2018, "Optimization for Machine Learning" Sven Leyffer, Senior Computational Mathematician, MCS/ANL
December 5, 2018, "TBA" Lulu Kang, Associate Professor, Department of Applied Mathematics, Illinois Institute of Technology
December 12, 2018, "Advanced Modeling and Simulation of Solvent Extraction Systems - How Topological Data Analysis is Changing the Simulation Landscape" Michael Servis, Postdoctoral Researcher, Washington State University
January 9, 2019, "TBA" Hannah Morgan, Postdoctoral Appointee, MCS/ANL