稀释水溶液中有机化合物的扩散系数预测

IF 0.7 4区化学 Q4 CHEMISTRY, PHYSICAL Russian Journal of Physical Chemistry A Pub Date : 2024-09-09 DOI:10.1134/s0036024424701218

Lihua Zuo, Liuping Chen, Mingbiao Luo

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引用次数: 0

摘要

摘要扩散系数是工业应用中最重要的特性之一。基于线性自由能关系（LFERs）理论和经验方程，建立了一种新的相关方程来估算无限稀释时溶质在水溶液中的扩散系数。在计算了 118 种化合物的 474 个数据点后，所得方程的平均相对偏差（MD）为 5.35%，平方相关系数（R2）为 0.990。该方程在简便性、准确性、适用性和温度范围等方面都有较好的表现。这项研究成功地通过物质的扩散系数将宏观物理性质与其分子微观结构联系起来。

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Prediction of Diffusion Coefficients for Organic Compounds in Dilute Aqueous Solutions

Abstract

Diffusion coefficient is one of the most important properties in industrial applications. A new correlation equation to estimate the diffusion coefficients of solutes in aqueous solution at infinite dilution was developed, based on the linear free energy relationships (LFERs) theory and empirical equation. The mean relative deviation (MD) of the obtained equation is 5.35%, and the squared correlation (R²) is 0.990 after calculating 474 data points of 118 compounds. This equation exhibits better performance on the aspect of simplicity, accuracy, applicable and temperature range. This study successfully connected macroscopic physical properties with their molecular microstructure by diffusion coefficient of substances.

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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.