{"title":"Prediction of Diffusion Coefficients for Organic Compounds in Dilute Aqueous Solutions","authors":"Lihua Zuo, Liuping Chen, Mingbiao Luo","doi":"10.1134/s0036024424701218","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>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 (<i>R</i><sup>2</sup>) 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.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7000,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry A","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s0036024424701218","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
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.
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.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
