Abstract: First Principles Simulations of Aqueous Systems (2008 Annual Meeting)

Thursday, November 20, 2008: 8:49 AM

Room 106-B (Pennsylvania Convention Center)

J. Ilja Siepmann, University of Minnesota, Minneapolis, MN

Kelly E. Anderson, Department of Chemistry, University of Minnesota, Minneapolis, MN

Matthew J. McGrath, Department of Chemistry, University of Minnesota, Minneapolis, MN

I.-F. Will Kuo, CMS, Lawrence Livermore National Laboratory, Livermore, CA

Christopher J. Mundy, Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA

First principles molecular dynamics and Monte Carlo simulations with the electronic structure program CP2K are carried out to investigate (i) the double ion formation in small clusters consisting of water, sulfuric acid, and a nitrogen base, (ii) the speciation in hydrous silica mixtures at Earth mantle conditions, and (iii) the solubility of hydrogen chloride in water.

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