Molecular Modeling of Fuel Cells and Electrochemical Systems I | AIChE

Molecular Modeling of Fuel Cells and Electrochemical Systems I


Wheeler, D., Brigham Young University

This session will focus on the development and applications of computational chemistry and physics methods (ab initio, quantum and classical molecular dynamics, quantum and classical Monte Carlo, dynamic Monte Carlo) and multiscale modeling techniques to the understanding and design of materials and processes for fuel cells and other electrochemical power sources. We welcome papers including but not limited to the following topics: catalysis, electrocatalysis, ionic and electronic transport, electrode and electrolyte materials, dissolution, nucleation, electrodeposition, and corrosion. We welcome related experimental papers, especially if they are integrated with theoretical studies.



Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.


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