Rikkihappo

H2SO4:H2O

• Experiment

  resonant and nonresonant IXS experiment at ESRF upcoming, S1s, S2p edges

• Previous ab initio / Car Parrinello MD simulations

  • Ab Initio Molecular Dynamics Simulations of the Liquid/Vapor Interface of Sulfuric Acid Solutions, JPCA 2012
    • CP2K, a) liquid--vapor interface, 72 water molecules, single H2SO4, and b) 63 waters + 1 H2SO4
  • M. Sprik: Ab initio molecular dynamics simulation of liquids and solutions, J.Phys.Condens.Matter 1996
    • AIMD, bulk molecular liquids
  • Arstila, Laasonen, Laaksonen, J. Chem. Phys. 108 (3), 15 January 1998 (http://)
    • CPMD, a few molecules in gas phase

• Previous classical MD simulations

  • Toivola et al. Boreal Env. Res. 14: 654--661, 2009
    • H2SO4 molar fractions 0.01...0.6, Gromacs, clusters

• X-ray studies

  • example (http://) xxx