Density and temperature dependence of proton diffusion in water: A first-principles molecular dynamics study

(Figure Presented) New insights into proton propagation: The authors present a detailed report on the diffusion of a proton in different thermodynamic states of water. At high temperature and intermediate density, the proton - which spends more time as an Eigen complex than as a Zundel complex (see figure) - is destabilized, its migration is faster, and an incomplete Eigen complex acts as an acid with high chemical reactivity. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.