Ab initio molecular dynamics study of proton mobility in liquid methanol

Ab inito molecular dynamics simulations of pure liquid methanol and an excess proton in liquid methanol at 300 K were performed. Electronic structure was represented within Kohn-Sham formulation of density functional theory using the generalized gradient approximation. It was found that a defect chain structure longer than typical chain lengths in the pure liquid was present in the protonated liquid case. The present mechanism was capable of explaining the observed activation enthalpy from nuclear magnetic resonance measurements.