Go to content
UR Home

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

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



Abstract

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 ...

plus


Owner only: item control page
  1. Homepage UR

University Library

Publication Server

Contact:

Publishing: oa@ur.de

Dissertations: dissertationen@ur.de

Research data: daten@ur.de

Contact persons