Ab initio QM/MM simulations of water and hydrated cations

被引：0

作者：

Xenides, Demetrios ^{[1
]}

Randole, Bernhard R. ^{[1
]}

机构：

[1] Univ Peloponnese, Dept Comp Sci & Technol, Sci Computat Lab, GR-22100 Tripolis, Greece

来源：

COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B | 2007年 / 2卷

关键词：

liquid water; hydrated cations; chaotropic; kosmostropic;

D O I：

暂无

中图分类号：

TP3 [计算技术、计算机技术];

学科分类号：

0812 ;

摘要：

An overview of the recent advances in ab initio simulations of liquid water and aqueous systems containing cations is given. In both cases a spherical region containing a central species (water molecule or ion, respectively) surrounded by a all nearest water molecules (coordination shell(s)) is treated quantum mechanically, i.e. at the Hartree-Fock level. Structural and dynamical insights are described by the O-O and M+-O (M=Metal) interactions, via the respective radial distribution functions and the velocity autocorrelation functions, respectively. This evaluation enables (i) the estimation of the number and the lifetime of the hydrogen bonds in liquid water, (ii) the definition of the hydration shell(s) of the cations, and (iii) the characterization of ions as either chaotropic or kosmotropic.

引用

页码：924 / 927

页数：4

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