J. Ilja Siepmann1, Kelly E. Anderson2, Matthew J. McGrath2, I.-F. Will Kuo3, and Christopher J. Mundy4. (1) University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431, (2) Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, MN 55455, (3) CMS, Lawrence Livermore National Laboratory, East Avenue, Livermore, CA 94550, (4) Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA 99352
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.