2006 AIChE Annual Meeting

Session: Graduate Student Award Poster Session

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, Cornell University

Co-Chair

Randall Q. Snurr, Northwestern University

Presentations

(159h) Theoretical Study on Elementary Reactions in the Methanol-to-Olefin Process
David Lesthaeghe, Bart De Sterck, Veronique Van Speybroeck, Guy B. Marin, Michel Waroquier
(159c) 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
(159g) Ab Initio and MD Studies of the Catalyst – Nafion Interfacial Region in Pem Fuel Cells
Eduardo J. Lamas, Perla Balbuena
(159e) Dft Modeling of Electrocatalytic Reactions
Matthew P. Hyman, James Medlin
(159m) A Multiscale Approach for Phase Behavior, Structure and Macroscopic Properties of Colloidal Suspensions in Polymeric Fluids
Megha Surve, Victor Pryamitsyn, Venkat Ganesan
(159f) Dft Calculations of the Atomic Layer Deposition Growth Mechanisms of High-K Gate Dielectric Oxides
Zheng Hu, Heath Turner
(159a) Carbon Monoxide Oxidation on Platinum Clusters Adsorbed on Pristine and Boron-Doped Carbon Supports: a Dft Investigation
Chethan Acharya, Heath Turner
(159i) Nanoscale Structures, Breaking the Limits
George J. Papakonstantopoulos, Paul F. Nealey, Juan J. de Pablo
(159j) Parallel Monte Carlo Simulations through Sequential Updating Algorithms
Ruichao Ren, Gerassimos Orkoulas
(159l) Multiscale Modeling of Polystyrene in the Solution and in the Melt
Qi Sun, Roland Faller
(159n) Force Field Development for 1,4-Dioxane and Molecular Simulation of Its Adsorption from Water
Ozgur Yazaydin, Robert W. Thompson
(159k) Effect of Confinement on Chemical Reactions
Erik Santiso, Aaron M. George, Milen K. Kostov, Marco Buongiorno-Nardelli, Keith E. Gubbins
(159o) Viscosity Calculation of Model Asphalt Mixture Systems
Liqun Zhang, Michael L. Greenfield
(159d) Polythiophene Forcefield Parameterization
Michael L. Hobbs, Michael L. Greenfield