Ab Initio QM/MM Simulations of Water and Hydrated Cations

机译：从头开始的水和水合阳离子的QM / MM模拟

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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.

机译：概述了从头开始模拟液态水和包含阳离子的水性体系的最新进展。在这两种情况下，均用量子力学方法，即在Hartree-Fock能级对包含由所有最近的水分子（配位壳）包围的中心物种（分别为水分子或离子）的球形区域进行量子处理。通过O-O和M〜+ -O（M =金属）相互作用，分别通过各自的径向分布函数和速度自相关函数来描述结构和动力学方面的见解。该评估能够（ⅰ）估计液态水中氢键的数量和寿命，（ⅱ）定义阳离子的水合壳，以及（ⅲ）将离子表征为离液离子或离液离子趋同性。

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来源
《International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR)》|2007年|P.924927|共2页
会议地点 Corfu(GR)
作者
Demetrios Xenides; Bernhard R. Randolf;
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作者单位

Laboratory of Computational Sciences, Department of Computer Science and Technology, University of Peloponnese, Terma Karaiskaki, GR-22100 Tripolis, Greece;

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
liquid water; hydrated cations; chaotropic; kosmostropic;

机译：液态水;水合阳离子;离液序列;共溶;

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4. Ab Initio QM/MM Simulations of Water and Hydrated Cations [C] . Demetrios Xenides, Bernhard R. Randolf International Conference of Computational Methods in Sciences and Engineering . 2007

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Ab Initio QM/MM Simulations of Water and Hydrated Cations

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