Individual activity coefficients of a solvent primitive model electrolyte calculated from the inverse grand-canonical Monte Carlo simulation and MSA theory
| Autor: | Monika Pluciennik, Stanisław Lamperski |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Activity coefficient
Permittivity Chemistry Monte Carlo method Biophysics Thermodynamics Hard spheres Dielectric Electrolyte Condensed Matter Physics Electric charge Ion Condensed Matter::Soft Condensed Matter Statistical physics Physics::Chemical Physics Physical and Theoretical Chemistry Molecular Biology |
| Zdroj: | Molecular Physics. 109:49-54 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2010.544264 |
| Popis: | The recently developed inverse grand-canonical Monte Carlo technique (IGCMC) (S. Lamperski. Molecular Simulation 33, 1193 (2007)) and the MSA theory are applied to calculate the individual activity coefficients of ions and solvent for a solvent primitive model (SPM) electrolyte. In the SPM electrolyte model the anions, cations and solvent molecules are represented by hard spheres immersed in a dielectric continuum whose permittivity is equal to that of the solvent. The ions have a point electric charge embedded at the centre. A simple 1:1 aqueous electrolyte is considered. The ions are hydrated while the water molecules form clusters modelled by hard spheres of diameter d s. The diameter d s depends on the dissolved salt and is determined by fitting the mean activity coefficient ln γ ± calculated from IGCMC and from the MSA to the experimental data. A linear correlation is observed between d s and the Marcus parameter ΔG HB, which describes the ion influence on the water association. |
| Databáze: | OpenAIRE |
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