|Title||Amphiphilic Character of the Hydrated Proton in Methanol−Water Solutions|
|Publication Type||Journal Article|
|Year of Publication||2006|
|Authors||Petersen, MK, Voth, GA|
|Journal||J Phys Chem B|
|Keywords||Anisotropy Computer Simulation Diffusion Methanol/*chemistry Models, Molecular Protons Quantum Theory Water/*chemistry|
The hydrated proton was studied in methanol-water solutions of varying methanol concentrations using the multistate empirical valence bond simulation method. Amphiphile-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.