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

被引：48

作者：

Boero, M

Ikeshoji, T

Terakura, K

机构：

[1] Univ Tsukuba, Inst Phys, Ibaraki 3058571, Japan

[2] Natl Inst Adv Ind Sci & technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

[3] Hokkaido Univ, Div Frontier Res, Sapporo, Hokkaido 0010021, Japan

来源：

CHEMPHYSCHEM | 2005年 / 6卷 / 09期

关键词：

ab inito calculations; hydrogen bonds; molecular dynamics; proton diffusion; supercritical fluids;

D O I：

10.1002/cphc.200400572

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

(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.

引用

页码：1775 / 1779

页数：5

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