2020 Virtual AIChE Annual Meeting

Session: New Developments in Computational Catalysis III: Dynamic and Electrochemical Interfaces

Chair

Luke Roling, Iowa State University

Co-Chairs

Shaama Mallikarjun Sharada, University of Southern California
Craig Plaisance, Louisiana State University

Presentations

08:00 AM

(599b) Including Catalyst Stabilities and Dynamics into Screening Protocols: Site-Specific Volcanos for NO Dissociation
Verena Streibel, Tej S. Choksi, Frank Abild-Pedersen

08:15 AM

(599d) Novel Approaches to Efficient Pourbaix Stability Analysis of Multicomponent Systems
Anjli M. Patel, Joseph Montoya, Kristin Persson, Jens Norskov

08:30 AM

(599e) Effect of Interfacial Electric Fields on Elementary Electrochemical Kinetics on Transition Metal Surfaces
Naveen Agrawal, Sharad Maheshwari, Michael Janik

08:45 AM

(599f) Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics
Joseph Gauthier, Karen Chan, Colin Dickens, Jens Norskov

09:15 AM

(513fx) Multiscale Modeling of Chemical Reactions: From Physics-Based Reactive Force Fields to Mixed-Resolution Reactive Coarse-Grained Models
Alexander V. Mironenko