Wednesday, November 7, 2007: 12:30 PM-3:00 PM
Room 255 B (Salt Palace Convention Center)

Energy Conversion (07f)

#431 - Molecular Modeling of Fuel Cells and Electrochemical Systems I (07F00)
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.
Chair:Dean Wheeler
CoChair:Perla B. Balbuena
12:30 PM431aStability Of Cationic Headgroups In Alkaline Anion-Exchange Membrane Fuel Cells
Shaji Chempath, Brian R. Einsla, James M. Boncella, Bryan R. Pivovar, Lawrence R. Pratt
12:50 PM431bMolecular Dynamics Simulations Of Nanoscale Hydrophilic/hydrophobic Domain Structure In Hydrated Nafion
Craig K. Knox, Matthew K. Petersen, Gregory A. Voth
1:10 PM431cReactive Molecular Dynamics Applied to Proton Transport in Fuel Cells
Myvizhi Esai Selvan, Junwu Liu, David J. Keffer, Brian J. Edwards, Shengting Cui, William V. Steele
1:30 PM431dMethod For Simulating Proton Transport
Chun-Min Chang, Dean Wheeler
1:50 PM431eMolecular Dynamics Simulations Of Lithium Transport In Bulk Electrolytes And At The Electrolyte/electrode Interface
Oleg Borodin, Grant D. Smith

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