Seminar - Dr. Srinivas Rangarajan

Thursday, February 5 at 3:30 pm to 4:30 am
Seamans Center, 3315
103 South Capitol Street, Iowa City, Iowa

Post-Doc Researcher, Dept. of Chemical & Biochemical Engineering University of Wisconsin Title:  Systems and informatics approaches towards modeling and designing complex catalytic systems Abstract:  Heterogeneous catalysis is a prominent means to upgrade carbon sources to chemicals and energy carriers. Designing an “optimal” catalytic system is an open multi-faceted problem requiring analysis and decision making at many levels – from understanding molecular events to elucidating complex reaction networks, identifying suitable catalysts, and optimizing reactor performance. My research brings disparate tools from systems engineering, cheminformatics, and computer science for detailed modeling and design of heterogeneous catalytic processes. Several catalytic processes tend to be complex in that the underlying reaction system comprises of several hundreds to thousands of species and reactions. I will present a new rule-based computational tool, Rule Input Network Generator (RING), to construct and analyze the mechanisms of complex networks. RING can construct an exhaustive network of all plausible reactions and species consistent with user specified chemistry rules describing elementary steps. Further, it can identify reaction pathways forming a specific product through rule-based queries and “prune” out energetically infeasible pathways. RING employs a suite of cheminformatics and graph theoretic algorithms. Srinivas is a postdoctoral scholar at University of Wisconsin-Madison working with Profs. Manos Mavrikakis and Christos Maravelias. He works on problems ranging from density functional theory based analysis of hydrotreating processes to using nonlinear optimization for heterogeneous catalyst design. He obtained his PhD in Chemical Engineering at University of Minnesota. His dissertation was on complex reaction networks. Prior to this, Srinivas worked at Shell India.

Contact Info: Jacquie Albrecht, jacquie-albrecht@uiowa.edu, (319) 335-1400