Molecular dynamics simulation study of a hydronium ion in liquid water with implementation of the proton transfer by means of a hopping mechanism

Abstract

A molecular dynamics simulation study of a rigid hydronium ion (H 3O +) in liquid water, represented by the TIP3P model is presented. A mixed MD/MC algorithm is proposed to describe the proton transfer by an instantaneous jump. It turns out that the proton migration rate is dominantly determined by the life time of H 2OH 3O +-complexes.