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• W2095694217 abstract "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." @default.
• W2095694217 created "2016-06-24" @default.
• W2095694217 creator A5028621204 @default.
• W2095694217 creator A5045196673 @default.
• W2095694217 date "2011-01-10" @default.
• W2095694217 modified "2023-09-26" @default.
• W2095694217 title "Individual activity coefficients of a solvent primitive model electrolyte calculated from the inverse grand-canonical Monte Carlo simulation and MSA theory" @default.
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• W2095694217 doi "https://doi.org/10.1080/00268976.2010.544264" @default.
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