209th ECS Meeting - Denver, Colorado

May 07 - May 12, 2006

PROGRAM INFORMATION
 

Y1 - Molecular Modeling of Electrochemical Systems

Physical and Analytical Electrochemistry/Organic and Biological Electrochemistry/Industrial Electrolysis and Electrochemical Engineering
 

Monday, May 8, 2006

Director's Row E, Ground Floor

Molecular Modeling I

Co-Chairs: S. Paddison and A. Fry
TimeAbs#Title and Authors
10:00 1217 Experimental and Theoretical Work Towards Understanding Nafion Structure and Improving Pt Loading H. Metiu (UCSB)
10:20 1218 Lateral Diffusion of TEMPO in the Aqueous Liquid/Vapor Interfacial Region M. Majda, N. Glandut, E. Carlson and A. Malec (University of California, Berkeley)
10:40 1219 Molecular Dynamics Simulations of Proton Transfer and Generation in the Fuel Cell Environment E. Spohr (Forschungszentrum Jülich)
11:00 1220 Mechanism of Molecular Oxygen Reduction at the Cathode of a PEM Fuel Cell. I. non Electrochemical Reactions on Catalytic Pt Particles S. P. Walch, M. Aryanpour and H. Pitsch (Stanford University)
11:20 1221 The Molecular Structure of Hydrated Nafion Membrane Interfaces: Developing a Model for Proton Transport D. J. Keffer (The University of Tennessee), S. Cui, B. Edwards (The University of Tennessee Knoxville) and W. Steele (Oak Ridge National Laboratory)
11:40 1222 Development of SCF-Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Polymer Electrolyte Fuel Cell M. Kubo, T. Hattori, K. Sasaki, H. Zhong, C. Jung, H. Tsuboi, M. Koyama, A. Endou, C. Del Carpio and A. Miyamoto (Tohoku University)
 

Molecular Modeling II

Co-Chairs: S. Minteer and S. Paddison
TimeAbs#Title and Authors
14:00 1223 Molecular Dynamics Simulation of Excess Proton Solvation and Transport in Polymer Electrolyte Membranes G. A. Voth (University of Utah)
14:20 1224 Solvation and Ion Pairing Effects on the Disproportionation of Arene Anion Radicals A. Fry (Wesleyan University)
14:40 1225 Potential Dependence of the Activation Energy for Hydrogen Oxidation, Water Activation, and CO Oxidation on Pure Pt and Pt/Ru Nanoparticle Anode Catalysts: Ab Initio MD Study Y. Ishikawa and J. Mateo (University of Puerto Rico)
15:00 1226 Nitrogen Bases as Proton Transport Facilitators in Fuel Cell Membranes T. Zawodzinski, H. Ghassemi, R. Subbaraman, T. Kalapos (Case Western Reserve University) and S. Paddison (University of Alabama in Huntsville)
15:20 1227 Towards a Multiscale Model of PEM Fuel Cell Electrochemistry Using Dynamic Monte Carlo Simulations V. Rai, A. Bradley, M. Aryanpour, A. Dhanda and H. Pitsch (Stanford University)
15:40 1228 Multiscale Modeling of Proton Transport within Distinct Polymer Morphologies of Proton Exchange Membranes I. H. Hristov, R. Paul (University of Calgary) and S. Paddison (University of Alabama in Huntsville)
 

Molecular Modeling III

Co-Chairs: A. Fry and P. Balbuena
TimeAbs#Title and Authors
16:20 1229 Ab Initio and Empirical Valence Bond Model Studies of Proton Transfer in Hydrogen-bonded System in the Bulk and at Interfaces M. Tuckerman (New York University)
16:40 1230 Molecular Dynamics Simulations of Polymer, Gel and Liquid Electrolytes O. Borodin and G. Smith (University of Utah)
17:00 1231 Hybrid Classical and Quantum Mechanical Modeling of Side Chain Aggregation in the Short-side-chain Perfluorosulfonic Acid Membrane S. Paddison (University of Alabama in Huntsville) and J. Elliott (University of Cambridge)
17:20 1232 Effect of Adsorbent Interactions in Electrochemical Reactions in PEM Fuel Cells M. Aryanpour and H. Pitsch (Stanford University)
17:40 1233 Minimally Hydrated Arrays of Acidic Surface Groups as Model Systems for Interfacial Dymanics in Fuel Cell Membranes M. H. Eikerling, A. Roudgar and S. Narasimachary (Simon Fraser University)
18:00 1234 A First-Principles Analysis of the Electrocatalytic Oxidation of CO over PtRu Alloys M. J. Janik, C. Taylor and M. Neurock (University of Virginia)