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

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
Professor
Washington University in St. Louis
Department of Chemistry
One Brookings Drive
St. Louis, MO 63130
Phone Number: 314 935 5026
Fax Number: 314 935 4481
Email: gelb@wustl.edu

Co-Chair:

Xiongce Zhao

Papers:

358a

Modeling of Bulk Metallic Glass Membranes for H2 Separation/Purification
Stephen L. Garrison, Savannah River National Laboratory; Kyle Brinkman, Savannah River National Laboratory; Paul Korinko, Savannah River National Laboratory; Thad Adams, Savannah River National Laboratory

358b

On the Mechanism of Proton Transport in Model Perfluorosulfonic Acid Systems: Ab Initio Molecular Dynamics Simulations
Bradley Habenicht, University of Tennessee; Stephen Paddison, The University of Tennessee in Knoxville

358c

Energetics of Proton Transfer of Hydrated Perfluorosulfonic Acids
Shenghong Zhang, University of Tennessee; Stephen Paddison, The University of Tennessee in Knoxville; David Keffer, The University of Tennessee

358d

Displacement Pathways in Bismuth Pyrochlores
Beverly Brooks Hinojosa, University of Florida; Juan C. Nino, University of Florida; Aravind R. Asthagiri, University of Florida

358e

First-Principles Theoretical Analysis of Pure and Hydrogenated Crystalline Carbon Phases and Nanostructures
Tejinder Singh, University of Massachusetts; Michael J. Behr, University of Minnesota; Eray S. Aydil, University of Minnesota; Dimitrios Maroudas, University of Massachusetts

358f

Ab Initio Crystal Structure Prediction of Flexible Molecules
Andrei V. Kazantsev, Imperial College London; Panos G. Karamertzanis, Imperial College London; Claire S. Adjiman, Imperial College London; Constantinos C. Pantelides, Process Systems Enterprise Ltd.

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

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