303.2 K下2-羟基异丁酸甲酯、水和不同萃取剂的液-液平衡测量和模拟

IF 2.1 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY
He Ma, Houchun Yan*, Menghao Du, Yingmin Yu and Qingsong Li*, 
{"title":"303.2 K下2-羟基异丁酸甲酯、水和不同萃取剂的液-液平衡测量和模拟","authors":"He Ma,&nbsp;Houchun Yan*,&nbsp;Menghao Du,&nbsp;Yingmin Yu and Qingsong Li*,&nbsp;","doi":"10.1021/acs.jced.5c00317","DOIUrl":null,"url":null,"abstract":"<p >To separate methyl 2-hydroxyisobutyrate from an aqueous solution, alkyl alcohols were selected as extractants. The liquid–liquid equilibrium data for the system {water + methyl 2-hydroxyisobutyrate + extractants (1-hexanol, 1-heptanol, 1-octanol, and 1-nonanol)} were determined at a temperature of 303.2 K. The partition coefficients and separation factors were calculated to assess the effectiveness of the extraction process. Additionally, the data were correlated using the NRTL and UNIQUAC models, with parameter regression conducted accordingly. The GMcal_TieLinesLL tool was utilized to evaluate the regression model parameters, and the results conformed to the Gibbs stability criterion. The present study further investigates the separation mechanism through analyses of σ-profile, deformation charge density, interaction energies, and Reduced Density Gradient (RDG) analysis. Ultimately, it was concluded that 1-nonanol exhibited the most effective extraction performance.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3805–3815"},"PeriodicalIF":2.1000,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Liquid-Liquid Equilibrium Measurement and Modeling of Methyl 2-Hydroxyisobutyrate, Water, and Different Extractants at 303.2 K\",\"authors\":\"He Ma,&nbsp;Houchun Yan*,&nbsp;Menghao Du,&nbsp;Yingmin Yu and Qingsong Li*,&nbsp;\",\"doi\":\"10.1021/acs.jced.5c00317\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >To separate methyl 2-hydroxyisobutyrate from an aqueous solution, alkyl alcohols were selected as extractants. The liquid–liquid equilibrium data for the system {water + methyl 2-hydroxyisobutyrate + extractants (1-hexanol, 1-heptanol, 1-octanol, and 1-nonanol)} were determined at a temperature of 303.2 K. The partition coefficients and separation factors were calculated to assess the effectiveness of the extraction process. Additionally, the data were correlated using the NRTL and UNIQUAC models, with parameter regression conducted accordingly. The GMcal_TieLinesLL tool was utilized to evaluate the regression model parameters, and the results conformed to the Gibbs stability criterion. The present study further investigates the separation mechanism through analyses of σ-profile, deformation charge density, interaction energies, and Reduced Density Gradient (RDG) analysis. Ultimately, it was concluded that 1-nonanol exhibited the most effective extraction performance.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":\"70 9\",\"pages\":\"3805–3815\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2025-08-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical & Engineering Data\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jced.5c00317\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jced.5c00317","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

为了从水溶液中分离2-羟基异丁酸甲酯,选择烷基醇作为萃取剂。在303.2 K温度下测定了体系{水+ 2-羟基异丁酸甲酯+萃取剂(1-己醇、1-庚醇、1-辛醇和1-壬醇)}的液液平衡数据。通过计算分割系数和分离系数来评价提取工艺的效果。此外,利用NRTL和UNIQUAC模型对数据进行相关性分析,并进行参数回归。利用GMcal_TieLinesLL工具对回归模型参数进行评价,结果符合Gibbs稳定性判据。本研究通过σ-分布、变形电荷密度、相互作用能和还原密度梯度(RDG)分析进一步探讨了分离机理。结果表明,1-壬胺醇的提取效果最好。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Liquid-Liquid Equilibrium Measurement and Modeling of Methyl 2-Hydroxyisobutyrate, Water, and Different Extractants at 303.2 K

Liquid-Liquid Equilibrium Measurement and Modeling of Methyl 2-Hydroxyisobutyrate, Water, and Different Extractants at 303.2 K

To separate methyl 2-hydroxyisobutyrate from an aqueous solution, alkyl alcohols were selected as extractants. The liquid–liquid equilibrium data for the system {water + methyl 2-hydroxyisobutyrate + extractants (1-hexanol, 1-heptanol, 1-octanol, and 1-nonanol)} were determined at a temperature of 303.2 K. The partition coefficients and separation factors were calculated to assess the effectiveness of the extraction process. Additionally, the data were correlated using the NRTL and UNIQUAC models, with parameter regression conducted accordingly. The GMcal_TieLinesLL tool was utilized to evaluate the regression model parameters, and the results conformed to the Gibbs stability criterion. The present study further investigates the separation mechanism through analyses of σ-profile, deformation charge density, interaction energies, and Reduced Density Gradient (RDG) analysis. Ultimately, it was concluded that 1-nonanol exhibited the most effective extraction performance.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Chemical & Engineering Data
Journal of Chemical & Engineering Data 工程技术-工程:化工
CiteScore
5.20
自引率
19.20%
发文量
324
审稿时长
2.2 months
期刊介绍: The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信