Ab initio molecular dynamics - Prace Training Portal

Ab initio molecular dynamics of acidic systemsHydrofluoric Acid• HF acid is a very interesting because at low concentrations it is a weakacid (pH ca. 3) but at high concentration it become very strong acid. HFand water mix with all concentrations.• Sillanpää, A., Simon, C., Klein, M.L., Laasonen, K. J. Phys. Chem. B106, 11315-11322, (2002).• Simon, C., Klein, M.L., ChemPhysChem, 6, 148-153, (2005).Hydrochloric Acid• HCl is a typical strong acid. It’s soluability limit is ca. 30 mol %• We have done DCl:D 2 O simulations with concentrations of 4:28, 7:25 and10:22 at ca. 300 K and 10:22 at 470 K and 910 K.• Sillanpää, A., Laasonen, K. Phys.Chem.Chem.Phys., 6, 555-565, (2004).• Heuft, J.M., Meijer, E.J., Phys.Chem.Chem.Phys., 8, 3116-3123, (2006).