211th ECS Meeting - Chicago, Illinois

May 06 - May 10, 2007

PROGRAM INFORMATION
 

G4 - Multi-Scale Simulations of Electrochemical Systems

Industrial Electrochemistry and Electrochemical Engineering/Energy Technology/Electrodeposition/Physical and Analytical Electrochemistry
 

Tuesday, May 8, 2007

Conference 4M, 4th Floor

Session 1

Co-Chairs: Vijay Ramani, Venkat Subramanian
TimeAbs#Title and Authors
08:00 Introductory Remarks (5 Minutes)
08:05 941 Complexity in Rhythmic Electrochemical Systems J. L. Hudson, I. Kiss, C. Rusin and Y. Zhai (University of Virginia)
09:00 942 An Efficient Projection Algorithm for the Simulation of Electrochemical Systems on Irregular Domains M. Buoni and L. Petzold (University of California, Santa Barbara)
09:20 943 Describing the Si-HF Contact with the Current Burst Model: from Oscillatory Behavior to Pore Formation E. Foca, J. Carstensen and H. Foell (Christian-Albrechts-University of Kiel)
09:40 Intermission (20 Minutes)
10:00 944 Island Dynamics Simulations for Electrochemical Nucleation with Additive Chemistry R. M. Stephens and R. Alkire (University of Illinois)
10:20 945 Multiscale Simulation of Copper Nucleation on Gold: Investigating the Effects of Additives M. P. Karulkar, R. Alkire (University of Illinois) and R. Braatz (University of Illinois at Urbana-Champaign)
10:40 946 Computational and Experimental Studies of the Dealloying of Ag-Au S. Policastro and R. Kelly (University of Virginia)
11:00 947 Investigations of the Potential Jump at the Surface of BioFETs Using a Multi-scale Model C. Heitzinger (TU Vienna), C. Ringhofer (Arizona State University) and S. Selberherr (Technical University Vienna)
11:20 948 Ab initio Study of Oxygen-Vacancy Ordering in Oxygen Conducting Ba2In2O5 Y. Lee and D. Morgan (University of Wisconsin-Madison)
11:40 949 Thermal Modeling of Li-ion Battery Pack with Active vs. Passive Thermal Management J. R. Selman, R. Kizilel, R. Sabbah, S. Al-Hallaj (Illinois Institute of Technology), R. Spotnitz (Battery Design LLC), A. Pesaran and G. Kim (NREL, US Department of Energy)
 

Session 2

Co-Chairs: Stephen Paddison and Richard Alkire
TimeAbs#Title and Authors
14:00 950 A Molecular-Level Reaction Algorithm for Proton Transport Consistent with Quantum Mechanical Transition State Theory and Macroscopic Conductivity D. J. Keffer (The University of Tennessee), M. Esai Selvan, J. Liu, S. Cui, B. Edwards (The University of Tennessee Knoxville) and W. Steele (Oak Ridge National Laboratory)
14:20 951 Molecular Dynamics Simulations of Proton Solvation and Transport in Polymer Electrolyte Membranes M. K. Petersen and G. Voth (University of Utah)
14:40 952 Molecular Modeling of Proton Diffusion in the Short-Side-Chain Perfluorosulfonic Acid Ionomer I. H. Hristov, R. Paul (University of Calgary) and S. Paddison (University of Alabama in Huntsville)
15:00 953 Acid Functionalized Zeolite (AFZ) for Proton Exchange Membranes Fuel Cell S. Jang and W. Goddard III (California Institute of Technology)
15:20 Intermission (20 Minutes)
15:40 954 Transient Multi-Scale Modelling of Ageing Mechanisms in a Polymer Electrolyte Fuel Cell: an Irreversible Thermodynamics Approach A. A. Franco (Commissariat à l'Energie Atomique (CEA))
16:00 955 A Cluster Expansion Study of OH Adlayer on Pt(111) V. Rai (Stanford University), B. Han (MIT), G. Ceder (Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139) and H. Pitsch (Stanford University)
16:20 956 Simulation of Nanostructural Formation in Cathode Catalyst Layer of a PEM Fuel Cell K. Malek, M. Eikerling, Q. Wang, T. Navessin and S. Liu (NRC Institute for Fuel Cell Innovation)
16:40 957 Important Control Variables for a Coupled SOFC-MHB System H. N. Knickle and K. Song (URI)
17:00 958 An Accelerated, Hybrid KMC Model for Copper Electrodeposition Z. Zheng and L. Petzold (University of California Santa Barbara)