203rd Meeting - Paris, France

April 27-May 2, 2003

PROGRAM INFORMATION

Z1 - Computational Chemistry

Industrial Electrolysis and Electrochemical Engineering/Physical Electrochemistry/Battery

Thursday, May 1, 2003

Room 243, Level 2, Le Palais des Congres

Advances in Computational Chemistry

Co-Chairs: P. Balbuena and J. Van Zee

Time	Abs#	Title
8:00	2380	Ab Initio and Classical Molecular Dynamics Simulations of Electrode Reactions - C. Hartnig, P. Vassilev, and M.T.M. Koper (Eindhoven University of Technology)
8:20	2381	Constrained Variation Calculations of Electron Transfer Transition States Using the Lagrange Method - L. Kostadinov (Bulgarian Academy of Sciences) and A. Anderson (Case Western Reserve University)
8:40	2382	Quantum Mechanics and Molecular Mechanics for Hydrogen Bonds - D. Salahub (University of Calgary)
9:00	2383	Multi-length Scale Modeling Applied to Alkali Metal Ions in Liquid Water - S. Rempe, L. Frink (Sandia National Laboratories), and L. Pratt (Los Alamos National Laboratory)
9:20	2384	Applications of a Charge Transfer Formalism to the Design of Fuel Cell Materials - J. Seminario and P. Balbuena (University of South Carolina)
9:40		Twenty-Minute Intermission
10:00	2385	Kinetic Parameters of Surface Reactions from Monte Carlo Simulations Combined with Evolution Strategies - A.P.J. Jansen (Eindhoven University of Technology)
10:20	2386	Modeling Water on Oxide Surfaces - J.W. Halley (University of Minnesota)
10:40	2387	Molecular Simulation of Phase Separation and Transport in Nafion Membranes - A. Vishnyakov and A. Neimark (TRI/Princeton)
11:00	2388	Ag / Cu (001) Electrodeposition: A Comparison Between Kinetic Monte Carlo Simulations and the Cluster Nucleation Theory - F. Berthier (Universite Paris XI), B. Legrand (SRMP-DMN), J. Creuze, and R. Tetot (Universite Paris XI)
11:20	2389	MD Simulation of Battery and Fuel-Cell Related Polymer Systems - A. Aabloo (Tartu University), D. Brandell (Uppsala University), A. Hektor, H. Kasemagi (Tartu University), M. Klintenberg, and J. Thomas (Uppsala University)
11:40	2390	Experimental and Theoretical X-ray Photoemission Studies of Island Decorated Platinum Single Crystal Electrodes - P. Bagus (Texas A and M University) and A. Wieckowski (University of Illinois)

Applications of Computational Chemistry to Problems in Electrocatalysis

Co-Chairs: J.M. Seminario and J. Van Zee

Time	Abs#	Title
13:40	2391	Recent Results on the H/Pt(111) Fuel Cell - L. Blum (University of Puerto Rico), N. Marzari (MIT), and R. Car (Princeton University)
14:00	2392	Oxidation and Reduction Reactions on Transition Metals via ab-initio studies - M. Mavrikakis, J. Greeley, and Y. Xu (University of Wisconsin - Madison)
14:20	2393	First Principles Caculation of the Adsorption, Diffusion and Dissociation of the CO Molecule on the Iron (100) and (111) Surface - D.C. Sorescu (U. S. Department of Energy), E.F.C. Byrd, M.M. Hurley, and C.F. Chabalowski (U.S. Army Research Laboratory)
14:40	2394	Correlation of FTIR of CO/(Pt Alloys) with DFT and XANES Experiments and Simulations - N. Dimakis (Illinois institute of Technology), H. Iddir (University of Illinois at Chicago), R. Liu (NuVant Systems Inc.), S. Chung (Illinois Institute of Technology), G. Bunker (Illinois institute of Technology), and E. Smotkin (University of Puerto Rico at Rio Piedras)
15:00	2395	Monte Carlo Simulations and Experiments for the Electrosorption of Cl and Br on Ag(100) - I. Abou Hamad (Florida State University), T. Wandlowski (Institute for Thin Films and Interfaces), G. Brown, and P.A. Rikvold (Florida State University)
15:20	2396	A Theory-Guided Design of Catalysts for Fuel Cell Applications - Y. Ishikawa (University of Puerto Rico)
15:40	2397	Insights into the Mechanism of Oxygen Reduction on Platinum - P. Balbuena and D. Mainardi (University of South Carolina)
16:00		Fifteen-Minute Intermission

Application of Computational Chemistry to Problems in Lithium-Ion Batteries

Co-Chairs: J.M. Seminario and J. Van Zee

Time	Abs#	Title
16:15	2398	Ab Initio Prediction of Structure, Kinetics and Electrochemical Properties of Li-Intercalation Electrodes - G. Ceder, A. Van der Ven, and D. Morgan (Massachusetts Institute of Technology)
16:35	2399	Composite Cathode with Li_2Pc - L. Scanlon Jr. (Air Force Research Laboratory,Energy Storage and Thermal Sciences Branch), L. Lucente (University of Dayton Research Institute), W. Feld (Wright State University), G. Sandi (Argonne National Laboratory), and A. Turner (University of Dayton Research Institute)
16:55	2400	The Reduction Resistant Electrolyte An MO Study - K. Kanda, T. Kobayashi, T. Fujii, K. Shima, S. Nakamura, and M. Ue (Mitsubishi Chemical Corporation)
17:15	2401	Quantum Chemical Studies of Li Cation Migration Mechanisms in Polymer Electrolytes - L. Curtiss and P. Redfern (Argonne National Laboratory)
17:35	2402	Amorphization/Recrystallization Mechanism in the Ternary LixMPn4 Phases (M=Ti,V; Pn=P,As) : A DFT Study - M.-L. Doublet, F. Lemoigno, L. Monconduit, and F. Favier (Universite Montpellier II)

Level 3 Hallway, Le Palais des Congres

Thursday Evening Poster Session, Applications of Computational Chemistry to Problems in Electrochemistry

Co-Chairs: P. Balbuena and J.M. Seminario

Time	Abs#	Title
o	2403	Ab initio and DFT Study of Aliphatic Diamines and of their Electropolymerization Mechanism - B. Lakard, G. Herlem, and B. Fahys (University of Franche-Comte)
o	2404	Physical Properties of SEI Films in Li-Ion Battery Electrolyte by Molecular Dynamics Simulations - K. Tasaki (Mitsubishi Chemical Research and Innovation)
o	2405	The Chemistry of Oxide-water Interfaces: A Comprehensive Account from First-principles Simulation Studies - C. Zhang and P. Lindan (University of Kent)
o	2406	Study on the Characteristic of Lihium Battery Electrolyte Solution by Molecular Dynamics - M. Takeuchi, T. Sonoda, M. Sano, K. Uezu, and K. Yoshizuka (Fujitsu Limited)
o	2407	Molecular Design and Electrochemical Characteristics of Fluorine Containing Electrolytes for Lithium Battery - F. Kita, H. Kamizori (Hitachi Maxell), T. Ouss (NAS of Ukraine), H. Sakata, S. Shinomoto (Hitachi Maxell), T. Sonoda (Kyusyu University), and Y. Yagupolskii (NAS of Ukraine)
o	2408	Totally Solid State Electrolytes for Secondary Lithium Batteries via Computational Design - B. Dixon and R. Morris (Phoenix Innovation, Inc.)
o	2409	Novel Electrochemical Processes and Technologies in Ionic Melts - V. Pototskaya and O. Gichan (Ukrainian National Academy of Sciences)
o	2410	Effect of Surface Roughness on Lithium Diffusion in Disordered Nanoporous Materials - K. Malek and M.-O. Coppens (Delft University of Technology)
o	2411	Ruthenium Based Dyes: Insights from Density Functional Theory - I. Ciofini, J.F. Guillemoles, L. Joubert, and C. Adamo (Ecole Nationale Superieure de Chimie de Paris)
o	2412	Thin Layer Elecrodeposition: Hydrodynamics, Electrochemistry and Chemical Coupled Aspects. From the Mesoscopic to the Micronic Scale - P. Mandin, T. Pauporte, D. Lincot, and J.-P. Badiali (Ecole Nationale Superieure de Chimie de Paris)
o	2413	New Algorithm for Simulation of Electrode Shape Changes in Electrochemical Reactors - M. Purcar, G. Nelissen, J. Deconinck, L. Bortels, and B. Van den Bossche (Vrije Universiteit Brussel)
o	2414	A Model for Multi-Ion Transport Simulations in 3-Dimensional Electrochemical Reactors - C. Dan, B. Van den Bossche, G. Nelissen, and J. Deconinck (Vrije Universiteit Brussel)
o	2415	A Mathematical Model for a Direct Hydrocarbon Fuel Cell - G. Psofogiannakis, B. Conway, Y. Bourgault (University of Ottawa), and M. Ternan (CANMAR Engineering)