Session: First-Principles Simulation of Condensed Phases: Bulk Materials (2009 Annual Meeting)

Wednesday, November 11, 2009: 8:30 AM

Delta Ballroom B (Gaylord Opryland Hotel)

Description:

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.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

Lev D. Gelb
Email: gelb@wustl.edu

Co-Chair:

Xiongce Zhao
Email: zhaox@ornl.gov

8:30 AM

(358a) Modeling of Bulk Metallic Glass Membranes for H2 Separation/Purification
Stephen L. Garrison, Kyle Brinkman, Paul Korinko and Thad Adams

8:51 AM

(358b) On the Mechanism of Proton Transport in Model Perfluorosulfonic Acid Systems: Ab Initio Molecular Dynamics Simulations
Bradley Habenicht and Stephen Paddison

9:12 AM

(358c) Energetics of Proton Transfer of Hydrated Perfluorosulfonic Acids
Shenghong Zhang, Stephen Paddison and David Keffer

9:33 AM

(358d) Displacement Pathways in Bismuth Pyrochlores
Beverly Brooks Hinojosa, Juan C. Nino and Aravind R. Asthagiri

9:54 AM

(358e) First-Principles Theoretical Analysis of Pure and Hydrogenated Crystalline Carbon Phases and Nanostructures
Tejinder Singh, Michael J. Behr, Eray S. Aydil and Dimitrios Maroudas

10:15 AM

(358f) Ab Initio Crystal Structure Prediction of Flexible Molecules
Andrei V. Kazantsev, Panos G. Karamertzanis, Claire S. Adjiman and Constantinos C. Pantelides

See more of this Group/Topical: Computational Molecular Science and Engineering Forum