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Ion-specific thermodynamics of multicomponent electrolytes: a hybrid HNC/MD approach

Vrbka, Luboš ; Lund, Mikael ; Kalcher, Immanuel ; Dzubiella, Joachim ; Netz, Roland R. ; Kunz, Werner


Using effective infinite dilution ion-ion interaction potentials derived from explicit-water molecular dynamics (MD) computer simulations in the hypernetted-chain (HNC) integral equation theory we calculate the liquid structure and thermodynamic properties, namely, the activity and osmotic coefficients of various multicomponent aqueous electrolyte mixtures. The electrolyte structure expressed by ...


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