2008 Annual Meeting
(596b) First Principles Simulations of Aqueous Systems
Authors
Siepmann, J. - Presenter, University of Minnesota-Twin Cities
Anderson, K. E., University of Minnesota
McGrath, M. J., University of Minnesota
Kuo, I. F. W., Lawrence Livermore National Laboratory
Mundy, C. J., Pacific Northwest National Laboratory
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.