Thursday, November 20, 2008: 12:30 PM-3:00 PM
Room 106-B (Pennsylvania Convention Center)

Computational Molecular Science and Engineering Forum (21)

#646 - First-Principles Simulations II (21002)
We invite papers concerning all types of first-principles simulations in bulk-phase or surface systems. These might include (but are not limited to) density functional theory studies of material properties, phase equilibria, and chemical reactions in solution or at interfaces.
Chair:Lev D. Gelb
CoChair:Lawrence R. Pratt
12:30 PMThe Influence of Nickel Catalyst Geometry on the Dissociation Barriers of H2 and CH4: Ni13 Vs. Ni(111)
Bin Liu, Mark T. Lusk, James F. Ely
12:48 PMUsing First-Principles DFT to Explore the Reactivity of Hydrated Oxide Surfaces
Sara E. Mason, Anne M. Chaka
1:06 PMClassical Density Functionals for Modelling Hydrogen Physisorption at 77 K
Martin B. Sweatman
1:24 PMFirst-Principles Theoretical Analysis of Dopant Adsorption and Diffusion on Surfaces of II-VI Compound Semiconductor Nanocrystals
Tejinder Singh, T. J. Mountziaris, Dimitrios Maroudas
1:42 PMThe Nature of Proton Conduction in a Polymer Electrolyte Membrane, Nafion
Yoong-Kee Choe, Eiji Tsuchida, Tamio Ikeshoji, Yamakawa Shunsuke, Shi-aki Hyodo
2:00 PMElemental Mercury Adsorption Study on Gehlenite (Ca2Al2SiO7)
Bo Gyeong Kim, Paul Blowers
2:18 PMUnderstanding the Silver Nanoparticle Growth Via First Principle Methods
Giannis Mpourmpakis, Dion Vlachos

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