氢氧离子的结构和特性

IF 2.8 3区 化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2024-11-07 DOI:10.1016/j.cplett.2024.141743
Nikolay P. Malomuzh , Oleksii Khorolskyi
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引用次数: 0

摘要

我们的论文致力于研究氢氧离子的结构、其在纯水中的热漂移和导电性。定性分析基于水分子的特殊模型。这种方法首先应用于氢氧根离子的结构建模。结果表明:1)氢氧根离子几何参数的建模值与通过不同实验方法获得的值非常一致;2)讨论了氢氧根离子在液态水中有效半径的温度依赖性;3)考虑并强调了六角冰核对氢氧根离子在水的三重点附近的流动性的主要影响;4)确定了具有六角冰结构的核的体积分数的温度依赖性。所提出的氢氧根离子模型能够准确地描述其热漂移和纯水的导电性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Structure and properties of the hydroxonium ion
Our paper is devoted to the study of the structure of the hydroxonium ion, its thermal drift and electrical conductivity in pure water. The qualitative analysis is based on the special model of a water molecule. This approach first of all is applied to the modeling of structure of hydroxonium ion. It had been shown that 1) the modeling values of the geometrical parameters for the hydroxonium ion are in quite satisfactory agreement with those obtained by different experimental methods; 2) the temperature dependence for the effective radius of the hydroxonium ion in liquid water is discussed; 3) the principally important influence of the hexagonal ice nuclei on the mobility of hydroxonium ion near the triple point of water is considered and stressed; 4) the temperature dependence of the fraction volume for nuclei having the structure of the hexagonal ice is determined. The proposed model of the hydroxonium ion describes its thermal drift and the electrical conductivity of pure water with satisfactory accuracy.
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来源期刊
Chemical Physics Letters
Chemical Physics Letters 化学-物理:原子、分子和化学物理
CiteScore
5.70
自引率
3.60%
发文量
798
审稿时长
33 days
期刊介绍: Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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