2010 Annual Meeting

Session: First-Principles Simulation of Condensed Phases

We invite papers concerning all types of first-principles simulations in bulk-phase 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

Cynthia S. Lo, Washington University in St. Louis

Co-Chair

Lev D. Gelb, Washington University in St. Louis

Presentations

08:30 AM

(21a) Surface Enrichment and Step Structure On Yttria-Stabilized Zirconia: A Combined Monte Carlo and DFT Study
Adam D. Mayernick, Michael Janik, Adri C.T. van Duin, Matthias Batzill

08:55 AM

(21b) First-Principles Theoretical Analysis of Doping in ZnO Nanocrystals
Tejinder Singh, T. J. Mountziaris, Dimitrios Maroudas

09:20 AM

(21c) Computational Study of Proton Behavior in Yttrium-Doped Barium Cerate
Tania A. Tauer, J.Will Medlin

09:45 AM

(21d) Density Functional Theory Study of Carbon Dioxide Reduction On Ceria (110)
Brent J. Sherman, Cynthia S. Lo

10:10 AM

(21e) Noble Gas Adsorption On Carbon Nanotubes and Metal Surfaces (Pd, Pt, Cu): A Van Der Waals Density Functional Study
De-Li Chen, Wissam A. Al-Saidi, Karl Johnson

10:35 AM

(21f) Ammonia Dissociation Over Graphite Oxide, Carbon Nanotube and Fullerene
Liangliang Huang, Keith Gubbins, Teresa Bandosz