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Density and Temperature Dependence of Proton Diffusion in Water: A First‐Principles Molecular Dynamics Study
Author(s) -
Boero Mauro,
Ikeshoji Tamio,
Terakura Kiyoyuki
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400572
Subject(s) - molecular dynamics , chemical physics , proton , diffusion , materials science , density functional theory , chemistry , thermodynamics , computational chemistry , physics , nuclear physics
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.