Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 110, Issue 14, Pages 7085-7089Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp060698o
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The hydrated proton was studied in methanol-water solutions of varying methanol concentrations using the multistate empirical valence bond simulation method. Amhiphile-like behavior of the hydrated proton was noted from its anisotropic association with the methanol methyl groups. Molecular length immiscibility was also characterized through the enumeration of water and protonated water clusters. Excess proton diffusion was calculated across the varying methanol concentrations and found to be in good agreement with experiment after correcting, for nuclear quantum effects.
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