Chemistry and Materials Science Seminar: Utilizing Theory to Provide Microscale Insights on Macroscale Observations of Chemical Phenomena

Chemistry and Materials Science Seminar
Utilizing Theory to Provide Microscale Insights on Macroscale Observations of Chemical Phenomena

Dr. Obioma Uche
Assistant Professor
Kate Gleason College of Engineering
Rochester Institute of Technology

Abstract:
The performance and properties of materials are connected across length and time scales of several orders of magnitude. Molecular simulation techniques can help provide insights on experimental observations in fields as varied as physics, chemistry, and materials science. In this presentation, I will discuss two research projects which illustrate the use of electronic structure calculations to explain macroscopic findings relevant for selected chemical processes. The first of these projects will focus on understanding the inherent characteristics which influence the efficacy of transition metal sulfides as catalysts for sulfur-assisted oxidative coupling of methane. We will then close by examining the nature of the interactions between imine-linked covalent organic frameworks and different solvents to support efforts in determining optimal solvents for high-throughput solution-processing for such polymers.

Speaker Bio:
Dr. Obioma Uche is currently an Assistant Professor of Chemical Engineering at the Rochester Institute of Technology. She earned B.Sc. and Ph.D. degrees in Chemical Engineering from the University of California, Berkeley and Princeton University respectively. Dr. Uche’s research interests are concentrated in the areas of computational chemistry and materials science. In particular, she has investigated the dynamics and behavior of materials at interfaces as well as the catalytic reaction pathways that occur in heterogeneous systems. Her approach has involved applying state-of-the-art computational techniques to obtain a scientific understanding of the fundamental structural elements and interactions that govern the behavior of systems.

Intended Audience:
All are Welcome!

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