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Modelling of the thermodynamic properties of ionic solutions using a stepwise solvation-equilibrium model
Article
Simonin, Jean-Pierre, Bernard, Olivier, Krebs, Stéphane and Kunz, Werner
(2006)
Modelling of the thermodynamic properties of ionic solutions using a stepwise solvation-equilibrium model.
Fluid Phase Equilibria 242 (2), pp. 176-188.
DOI to cite this document: 10.5283/epub.18
Abstract
The stepwise solvation-equilibrium model of Stokes and Robinson is used for a description of departures from ideality in ionic solutions. It is shown how to construct a thermodynamically consistent model including solvation effects. Simple expressions are derived for the mean ion solvation number. The model is applied to strong electrolyte solutions (pure water + salt and mixed aqueous solvent + ...
The stepwise solvation-equilibrium model of Stokes and Robinson is used for a description of departures from ideality in ionic solutions. It is shown how to construct a thermodynamically consistent model including solvation effects. Simple expressions are derived for the mean ion solvation number. The model is applied to strong electrolyte solutions (pure water + salt and mixed aqueous solvent + salt) by taking the mean spherical approximation (MSA) for the long-range contribution to the Gibbs energy and a local composition model, the nonrandom two-liquid (NRTL) model, for the short-range contribution. (c) 2006 Elsevier B.V. All rights reserved.
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| Item type | Article | ||||
| Journal or Publication Title | Fluid Phase Equilibria | ||||
| Publisher | ELSEVIER SCIENCE BV | ||||
| Place of Publication | AMSTERDAM | ||||
| Volume | 242 | ||||
| Number of Issue or Book Chapter | 2 | ||||
| Page Range | pp. 176-188 | ||||
| Date | 25 April 2006 | ||||
| Date of publication | 05 Aug 2009 13:21 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz | ||||
| Identification Number |
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| Keywords | MOLECULAR-DYNAMICS SIMULATION; MEAN SPHERICAL APPROXIMATION; DIOXANE-WATER MIXTURES; EXCESS GIBBS ENERGY; LOCAL COMPOSITION MODEL; AQUEOUS-SOLUTIONS; ELECTROMOTIVE-FORCE; HYDROCHLORIC-ACID; ELECTROLYTE SYSTEMS; PHASE-EQUILIBRIA; thermodynamics; ionic solution; electrolyte; hydration; solvation equilibria | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Unknown | ||||
| Item ID | 18 |
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