Preliminary Program subject to change
07F01 Molecular Modeling of Fuel Cells and Electrochemical Systems II
OverviewThis 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.
Primary SponsorEnergy Conversion (07f)

Chair

Dean Wheeler
Assistant Professor
Chemical Engineering
Brigham Young University
Provo, UT 00000
Phone Number: 801-422-4126
Email: wheeler@et.byu.edu

CoChair

Michael Janik
Assistant Professor of Chemical Engineering
Chemical Engineering
Pennsylvania State University
158 Fenske Laboratory
University Park, PA 16802
Phone Number: 814-865-2574
Fax Number: 814-865-7846
Email: mjanik@engr.psu.edu
Molecular Modeling Of Anhydrous Polymeric Membranes For Fuel Cells
Stephen J. Paddison, Chemistry and Materials science, University of Alabama in Huntsville, 301 Sparkman Dr., Huntsville, AL 35899
Characterization of Mediators Proposed to Better Facilitate Electron Transfer in Methanol Dehydrogenase Enzymatic Fuel Cells
Katherine L. Keeton, Louisiana Tech University, 911 Hergot Ave., Ruston, LA 71272 and Daniela S. Mainardi, Louisiana Tech University, 911 Hergot St., Ruston, LA 71272
Methanol Electro-Oxidation by Ion-Modified Methanol Dehydrogenase Enzymes
Nagesh B. Idupulapati and Daniela S. Mainardi, Louisiana Tech University, 911 Hergot St., Ruston, LA 71272
A First Principles Study Of Direct Electrooxidation Of Aqueous Borohydride On Au And Pt Surfaces
Michael Janik, Chemical Engineering, Pennsylvania State University, 158 Fenske Laboratory, University Park, PA 16802 and Gholamreza Rostamikia, Pennsylvania State University, 158 Fenske Laboratory, University Park, PA 16802

Energy and Transport Processes