Ionic force field optimization based on single-ion and ion-pair solvation properties

Preprint English OPEN
Fyta, Maria; Kalcher, Immanuel; Dzubiella, Joachim; Vrbka, Lubos; Netz, Roland R.;
(2009)
  • Related identifiers: doi: 10.1063/1.3292575
  • Subject: Physics - Chemical Physics | Physics - Computational Physics
    arxiv: Physics::Plasma Physics

Molecular dynamics simulations of ionic solutions depend sensitively on the force fields employed for the ions. To resolve the fine differences between ions of the same valence and roughly similar size and in particular to correctly describe ion-specific effects, it is ... View more
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