Vrbka, Lubos and Lund, Mikael and Kalcher, Immanuel and Dzubiella, Joachim and Netz, Roland R. and Kunz, Werner (2009) Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach. JOURNAL OF CHEMICAL PHYSICS, 131 (15): 154109. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)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 the ion-ion radial distribution functions is for most ions in excellent agreement with MD and implicit solvent Monte Carlo (MC) simulation results. Calculated thermodynamic properties are also represented consistently among these three methods. Our versatile HNC/MD hybrid method allows for a quick prediction of the thermodynamics of multicomponent electrolyte solutions for a wide range of concentrations and an efficient assessment of the validity of the employed MD force-fields with possible implications in the development of thermodynamically consistent parameter sets. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3248218]
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MCMILLAN-MAYER CONVERSION; MONTE-CARLO SIMULATIONS; MEAN SPHERICAL MODEL; MSA-NRTL MODEL; MOLECULAR-DYNAMICS; AQUEOUS-SOLUTIONS; ACTIVITY-COEFFICIENTS; DIELECTRIC-PROPERTIES; INTEGRAL-EQUATION; ELEVATED-TEMPERATURES; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 03 Sep 2020 06:54 |
| Last Modified: | 03 Sep 2020 06:54 |
| URI: | https://pred.uni-regensburg.de/id/eprint/28261 |
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