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JOURNAL ARTICLE

Molecular Thermodynamics of Methane Solvation in tert-Butanol-Water Mixtures

Maeng-Eun Lee, Nico F A Van der Vegt
Journal of Chemical Theory and Computation 2007, 3 (1): 194-200
26627164
We studied solvation structure and thermodynamics of methane in mixtures of tert-butanol and water using computer simulations. We show that for alcohol mole fractions below 20%, methane is preferentially solvated by hydrated alcohol clusters. Because methane expels water molecules from these clusters, a large endothermic solvent reorganization enthalpy occurs. This process is responsible for the experimentally observed maximum of the heat of methane solvation close to 5% alcohol in the mixture and contributes to a positive entropy change relative to solvation in pure water. Because the structural solvent reorganization enthalpy is enthalpy-entropy compensating, the methane solvation free energy is a smoothly varying function of the alcohol/water solution composition.

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