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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. and Kunz, Werner (2009) Ion-specific thermodynamics of multicomponent electrolytes: a hybrid HNC/MD approach. The Journal of chemical physics 131 (15), p. 154109.

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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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Item type:Article
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz
Identification Number:
20568849PubMed ID
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:24428
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