Structure of Mixed Solvent Electrolyte Solutions via Gibbs Ensemble Monte Carlo Simulation |
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Authors: | Ariel A Chialvo Peter T Cummings |
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Institution: | Department of Chemical Engineering Thorntorn Hall , University of Virginia Charlottesville , VA, 22903-2442, USA |
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Abstract: | Abstract Previously reported Gibbs ensemble Monte Carlo simulations of vapor-liquid equilibrium in methanol-water and methanol-water-NaCl mixtures are extended to permit study of the microscopic structure of the liquid phases of these systems. The salt effect in a prototypical mixed solvent electrolyte solution (water-methanol-NaCl) is microscopically interpreted in terms of the structural changes undergone by the solvation shells of the ions in the liquid phase of water-methanol-NaCl systems in vapor-liquid equilibrium at constant pressure. |
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Keywords: | Salt effect mixed solvents electrolyte solutions solvation shells |
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