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Simonin, Jean-Pierre ; Bernard, Olivier ; Krebs, Stéphane ; Kunz, Werner

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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Details

Item typeArticle
Journal or Publication TitleFluid Phase Equilibria
PublisherELSEVIER SCIENCE BV
Place of PublicationAMSTERDAM
Volume242
Number of Issue or Book Chapter2
Page Rangepp. 176-188
Date25 April 2006
Date of publication05 Aug 2009 13:21
InstitutionsChemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz
Identification Number
ValueType
10.1016/j.fluid.2006.01.019DOI
KeywordsMOLECULAR-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 Classification500 Science > 540 Chemistry & allied sciences
500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgUnknown
Item ID18

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