(596b) First Principles Simulations of Aqueous Systems
AIChE Annual Meeting
2008
2008 Annual Meeting
Computational Molecular Science and Engineering Forum
First-Principles Simulations I
Thursday, November 20, 2008 - 8:49am to 9:08am
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.