Monday, November 13, 2006: 6:30 PM-9:00 PM
Grand Ballroom B (Hilton San Francisco)
#159 - Graduate Student Award Poster Session (21004)
Posters, presented by graduate students alone, are invited to showcase novel research accomplishments in computational science and engineering relevant to any CoMSEF-orented area. These posters will be automatically considered for inaugural CoMSEF graduate student awards. The awards will be made on the basis of the quality of the content and presentation of the research shown in the poster and on the ability of the graduate student presenter to answer questions about the results.
Chair:Paulette Clancy
CoChair:Randall Q. Snurr
Carbon Monoxide Oxidation on Platinum Clusters Adsorbed on Pristine and Boron-Doped Carbon Supports: a Dft Investigation
Chethan Acharya, Heath Turner
First Principles, Experiments, and Microkinetic Modeling of the Water-Gas-Shift Reaction on Pt(111)
Lars Grabow, Amit A. Gokhale, Steven Evans, James A. Dumesic, Manos Mavrikakis
Polythiophene Forcefield Parameterization
Michael L. Hobbs, Michael L. Greenfield
Dft Modeling of Electrocatalytic Reactions
Matthew P. Hyman, Will Medlin
Dft Calculations of the Atomic Layer Deposition Growth Mechanisms of High-K Gate Dielectric Oxides
Zheng Hu, Heath Turner
Ab Initio and MD Studies of the Catalyst Nafion Interfacial Region in Pem Fuel Cells
Eduardo J. Lamas, Perla B. Balbuena
Theoretical Study on Elementary Reactions in the Methanol-to-Olefin Process
David Lesthaeghe, Bart De Sterck, Veronique Van Speybroeck, Guy B. Marin, Michel Waroquier
Nanoscale Structures, Breaking the Limits
George J. Papakonstantopoulos, Paul F. Nealey, Juan J. De Pablo
Parallel Monte Carlo Simulations through Sequential Updating Algorithms
Ruichao Ren, Gerassimos Orkoulas
Effect of Confinement on Chemical Reactions
Erik E. Santiso, Aaron M. George, Milen K. Kostov, Marco Buongiorno-Nardelli, Keith E. Gubbins
Multiscale Modeling of Polystyrene in the Solution and in the Melt
Qi Sun, Roland Faller
A Multiscale Approach for Phase Behavior, Structure and Macroscopic Properties of Colloidal Suspensions in Polymeric Fluids
Megha Surve, Victor Pryamitsyn, Venkat Ganesan
Force Field Development for 1,4-Dioxane and Molecular Simulation of Its Adsorption from Water
Ozgur Yazaydin, Robert W. Thompson
Viscosity Calculation of Model Asphalt Mixture Systems
Liqun Zhang, Michael L. Greenfield

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