476178 Modeling Chemical Reactivity for Nanoscale Design

Sunday, November 13, 2016
Continental 4 & 5 (Hilton San Francisco Union Square)
Ryan Gotchy Mullen, Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN

Research Interests:  The overarching goal of my research is to understand the connection between molecular interactions and macroscopic dynamic behavior. I employ computer simulations at both classical and quantum levels of detail to probe molecular interactions, and use reaction rate theories and statistic mechanics to evaluate the related macroscopic kinetic and transport parameters. My research underscores the need for non-empirical and transferrable predictive tools for the design of new solvents and catalysts. Specific areas of interest include identification of mechanisms for solvated and heterogeneous reactions; design of solvents and solid surfaces with unique interactions that increase selectivity; development of efficient simulation methods for calculating transport properties in amorphous condensed phases with long relaxation times.

Postdoctoral Project:  Reaction equilibria in ionic liquids using Monte Carlo simulations
In collaboration with Ed Maginn & Steve Corcelli, Chemical and Biomolecular Engineering, Notre Dame

PhD Dissertation: "Mechanisms of Rare Events in Condensed Phases"
Under supervision of Baron Peters & Joan-Emma Shea, Chemical Engineering, University of California Santa Barbara

Teaching Interests: I am prepared to teach any of the core chemical engineering undergraduate courses, particularly mass transfer, chemical reaction engineering, and thermodynamics. I am additionally interested in teaching introductory chemical engineering courses to first and second year students, a course on analytical mathematical methods, or a course on numerical methods / computer programming. I am eager to develop elective courses on molecular simulation at both the undergraduate and graduate levels, and graduate courses in reaction rate theory and mass transfer. I find that illustrating fundamental chemical engineering processes (e.g. diffusion, phase separation, reaction equilibrium) using visuals at both the macroscopic and molecular levels better prepares students to reason through new scenarios. When feasible, I plan to incorporate course projects with hands-on demonstrations or molecular-level visualization in order to build an online repository of teaching aids.

Extended Abstract: File Not Uploaded