Activity coefficients of individual ions in LaCl3 from the II+IW theory

We investigate the individual activity coefficients of ions in LaCl 3 using our theory that is based on the competition of ion-ion (II) and ion-water (IW) interactions. The II term is computed from Grand Canonical Monte Carlo simulations on the basis of the implicit solvent model of electrolytes usi...

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Bibliographic Details
Published inMolecular physics Vol. 115; no. 9-12; pp. 1245 - 1252
Main Authors Valiskó, Mónika, Boda, Dezső
Format Journal Article
LanguageEnglish
Published Abingdon Taylor & Francis 18.06.2017
Taylor & Francis Ltd
Subjects
activity coefficient
Activity coefficients
Computation
Computer simulation
Electrolytes
Hydration
Mathematical models
Monte Carlo
Monte Carlo simulation
Solvation
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Summary:We investigate the individual activity coefficients of ions in LaCl 3 using our theory that is based on the competition of ion-ion (II) and ion-water (IW) interactions. The II term is computed from Grand Canonical Monte Carlo simulations on the basis of the implicit solvent model of electrolytes using hard sphere ions with Pauling radii. The IW term is computed on the basis of Born's treatment of solvation using experimental hydration-free energies. The results show good agreement with experimental data for La 3+ . This agreement is remarkable considering the facts that (i) the result is the balance of two terms that are large in absolute value (up to 20 kT) but opposite in sign, and (ii) that our model does not contain any adjustable parameter. All the parameters used in the model are taken from experiments: concentration-dependent dielectric constant, hydration free energies and Pauling radii.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2016.1276640