Computational Molecular Science and Engineering Forum | |||
| Session 159 - 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 | ||
| CoChair: | Randall Q. Snurr | ||
| CoSponsor(s): | Thermodynamics and Transport Properties | ||
| 159a | Carbon Monoxide Oxidation on Platinum Clusters Adsorbed on Pristine and Boron-Doped Carbon Supports: a Dft Investigation Chethan Acharya, Heath Turner | ||
| 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 | ||
| 159d | Polythiophene Forcefield Parameterization Michael L. Hobbs, Michael L. Greenfield | ||
| 159e | Dft Modeling of Electrocatalytic Reactions Matthew P. Hyman, Will Medlin | ||
| 159f | Dft Calculations of the Atomic Layer Deposition Growth Mechanisms of High-K Gate Dielectric Oxides Zheng Hu, Heath Turner | ||
| 159g | Ab Initio and MD Studies of the Catalyst – Nafion Interfacial Region in Pem Fuel Cells Eduardo J. Lamas, Perla B. Balbuena | ||
| 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 | ||
| 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 | ||
| 159k | Effect of Confinement on Chemical Reactions Erik E. Santiso, Aaron M. George, Milen K. Kostov, Marco Buongiorno-Nardelli, Keith E. Gubbins | ||
| 159l | Multiscale Modeling of Polystyrene in the Solution and in the Melt Qi Sun, Roland Faller | ||
| 159m | A Multiscale Approach for Phase Behavior, Structure and Macroscopic Properties of Colloidal Suspensions in Polymeric Fluids Megha Surve, Victor Pryamitsyn, Venkat Ganesan | ||
| 159n | Force Field Development for 1,4-Dioxane and Molecular Simulation of Its Adsorption from Water Ozgur Yazaydin, Robert W. Thompson | ||
| 159o | Viscosity Calculation of Model Asphalt Mixture Systems Liqun Zhang, Michael L. Greenfield | ||
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