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Ion Specificity
Ions play an important role in Chemistry, Biology, and Physics, and their effects are often explained by their electrostatic interactions. But different ions of the same charge have different effects, and the interactions of an ion in solution and its environement are more complicated. The structure of the solvent is affected by the presence of the ions, which leads to many surpriding effects in bulk and at interfaces.
We study ions in water and at different interfaces by MD simulations. We determine thermodynamic properties like solvation free energies, surface tensions, activity coefficients from the simulations and try to deduce the mechanisms and origin of these ionic effects.
Ion in water
at a TiO2 surface.
Publications:
Netz, R. R.; Horinek, D.
Progress in Modeling of Ion Effects at the Vapor/Water Interface
Ann. Rev. Phys. Chem. 2012, 63
Horinek, D. et al.
Specific ion adsorption at the air/water interface: The role of hydrophobic solvation
Feature Article
Chem. Phys. Lett. 2009,479, 173
Horinek, D.; Mamatkulov, S.I.; Netz, R. R.
Rational design of ion force fields based on thermodynamic solvation properties
J. Chem. Phys. 2009, 130, 124507
Horinek, D.; Netz, R. R.
Specific Ion Adsorption at Hydrophobic Solid Surfaces.
Phys. Rev. Lett. 2007, 99, 226104
