Implementing the Mean Spherical Approximation model in the speciation code CHEAQS Next at high salt concentrations - Sorbonne Université
Article Dans Une Revue Journal of Solution Chemistry Année : 2020

Implementing the Mean Spherical Approximation model in the speciation code CHEAQS Next at high salt concentrations

Résumé

Speciation programs all struggle with the challenge of converting equilibrium constants to non-zero ionic strength. Equations like the Davies equation are semi-empirical and do not give satisfactory results at high salt concentrations. The Mean Spherical Approximation (MSA) model is a method with a solid theoretical basis that gives good results at high salt concentrations. We implemented the MSA model in a new 64-bit version of the speciation program CHEAQS Next which is under development. It was shown that the results obtained with this research version are identical to results obtained earlier by Simonin (Ind Eng Chem Res 56:9721–9733, 2017). This is the first time the MSA model has been implemented in a production program.

Domaines

Chimie
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Dates et versions

hal-03031834 , version 1 (30-11-2020)

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Wilko Verweij, Jean-Pierre Simonin. Implementing the Mean Spherical Approximation model in the speciation code CHEAQS Next at high salt concentrations. Journal of Solution Chemistry, 2020, 49 (11), pp.1319-1327. ⟨10.1007/s10953-020-01008-9⟩. ⟨hal-03031834⟩
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