| 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. |
Stability Of Cationic Headgroups In Alkaline Anion-Exchange Membrane Fuel Cells
Shaji Chempath1, Brian R. Einsla2, James M. Boncella3, Bryan R. Pivovar2 and Lawrence R. Pratt4, (1)T-12, Mailstop B 268, Los Alamos National Lab, Los Alamos, NM 87545, (2)MPA-11, Los Alamos National Lab, Los Alamos, NM 87545, (3)MPA-MC, Los Alamos National Lab, Los Alamos, NM 87545, (4)T-12, Los Alamos National Lab, Los Alamos, NM 87545 |
Molecular Dynamics Simulations Of Nanoscale Hydrophilic/hydrophobic Domain Structure In Hydrated Nafion
Craig K. Knox1, Matthew K. Petersen2 and Gregory A. Voth2, (1)Department of Chemical Engineering, Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, UT 84112, (2)Department of Chemistry, Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, UT 84112 |
Reactive Molecular Dynamics Applied to Proton Transport in Fuel Cells
Myvizhi Esai Selvan1, Junwu Liu1, David J. Keffer1, Brian J. Edwards1, Shengting Cui1 and William V. Steele2, (1)Department of Chemical Engineering, University of Tennessee, Knoxville, TN 37996, (2)Nuclear Science and Technology Division, Oak Ridge National Laboratory (ORNL), Oak Ridge, TN 37831-6181 |
Method For Simulating Proton Transport
Chun-Min Chang, Chemical Engineering Department, Brigham Young University, Provo, UT 84602 and Dean Wheeler, Chemical Engineering, Brigham Young University, Provo, UT 00000 |
Molecular Dynamics Simulations Of Lithium Transport In Bulk Electrolytes And At The Electrolyte/electrode Interface
Oleg Borodin, Materials Science and Engineering, University of Utah, 122 S. Central Campus Dr. Rm 304, Salt Lake City, UT 84112 and Grant D. Smith, Materials Science & Eng., University of Utah, 122 S. Central Campus Dr. Rm 304, Salt Lake City, UT 84112 |
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