2009 Annual Meeting

Session: First-Principles Simulation of Condensed Phases: Bulk Materials

Chair

Gelb, L. D., Washington University in St. Louis

Co-Chair

Zhao, X., ORNL

Presentations

08:30 AM

(358a) Modeling of Bulk Metallic Glass Membranes for H2 Separation/Purification
Garrison, S. L., Brinkman, K., Korinko, P., Adams, T.

08:51 AM

(358b) On the Mechanism of Proton Transport in Model Perfluorosulfonic Acid Systems: Ab Initio Molecular Dynamics Simulations
Habenicht, B., Paddison, S.

09:12 AM

(358c) Energetics of Proton Transfer of Hydrated Perfluorosulfonic Acids
Zhang, S., Paddison, S., Keffer, D. J.

09:33 AM

(358d) Displacement Pathways in Bismuth Pyrochlores
Hinojosa, Jr., J., Nino, J. C.

09:54 AM

(358e) First-Principles Theoretical Analysis of Pure and Hydrogenated Crystalline Carbon Phases and Nanostructures
Singh, T., Behr, M. J., Aydil, E. S., Maroudas, D.

10:15 AM

(358f) Ab Initio Crystal Structure Prediction of Flexible Molecules
Kazantsev, A. V., Adjiman, C. S., Karamertzanis, P. G.