2020 Virtual AIChE Annual Meeting

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

Chair

Roling, L., Iowa State University

Co-Chairs

Mallikarjun Sharada, S., University of Southern California
Plaisance, C., Louisiana State University

Presentations

08:00 AM

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

08:15 AM

(599d) Novel Approaches to Efficient Pourbaix Stability Analysis of Multicomponent Systems
Patel, A. M., Montoya, J., Persson, K., Norskov, J.

08:30 AM

(599e) Effect of Interfacial Electric Fields on Elementary Electrochemical Kinetics on Transition Metal Surfaces
Agrawal, N., Maheshwari, S., Janik, M.

08:45 AM

(599f) Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics
Gauthier, J., Chan, K., Dickens, C., Norskov, J.

09:15 AM

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