用分子动力学方法估计锂盐在亚砜中的解离常数的可能性

IF 0.8 4区化学 Q4 CHEMISTRY, PHYSICAL

Russian Journal of Physical Chemistry A Pub Date : 2025-07-06 DOI:10.1134/S0036024425701006

A. R. Yusupova, E. V. Kuz’mina, L. V. Sheina, V. S. Kolosnitsyn

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引用次数: 0

摘要

采用电导法和分子动力学方法研究了锂盐（LiClO4、LiCF3SO3、LiBF4）在亚砜溶液中的离子电导率。根据所得数据计算了锂盐在亚砜溶液中的解离常数、极限摩尔电导率和锂离子的输运数。解离常数和极限摩尔电导率的计算值与实验值吻合较好。因此，分子动力学方法可用于评价电解质体系的物理化学性质。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

On the Possibility of Estimating the Dissociation Constant of Lithium Salts in Sulfolane by Molecular Dynamics

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On the Possibility of Estimating the Dissociation Constant of Lithium Salts in Sulfolane by Molecular Dynamics

The ionic conductivity of lithium salts (LiClO₄, LiCF₃SO₃, LiBF₄) in sulfolane solutions was studied using conductometry and molecular dynamics. The dissociation constants of lithium salts in sulfolane solutions, the limiting molar conductivities, and the transport numbers of the lithium cation were calculated based on the obtained data. The values of dissociation constants and limiting molar conductivities estimated from the calculated and experimental data are in good agreement. Thus, the molecular dynamics method can be used to evaluate the physicochemical properties of electrolyte systems.

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来源期刊

Russian Journal of Physical Chemistry A 化学-物理化学

CiteScore

1.20

自引率

14.30%

发文量

376

审稿时长

5.1 months

期刊介绍： Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world. Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.