Systematic computational prediction and experimental confirmation of amino acid-based natural deep eutectic solvents for removal of sterically hindered trisulfur

IF 3.7 3区 工程技术 Q2 ENGINEERING, CHEMICAL
Theaveraj Ravi , Asiah Nusaibah Masri , Hasrinah Hasbullah , Wan Zaireen Nisa Yahya , Intan Suhada Azmi , Izni Mariah Ibrahim , Rahmat Mohsin
{"title":"Systematic computational prediction and experimental confirmation of amino acid-based natural deep eutectic solvents for removal of sterically hindered trisulfur","authors":"Theaveraj Ravi ,&nbsp;Asiah Nusaibah Masri ,&nbsp;Hasrinah Hasbullah ,&nbsp;Wan Zaireen Nisa Yahya ,&nbsp;Intan Suhada Azmi ,&nbsp;Izni Mariah Ibrahim ,&nbsp;Rahmat Mohsin","doi":"10.1016/j.cherd.2025.03.002","DOIUrl":null,"url":null,"abstract":"<div><div>Amino acid-based deep eutectic solvents (DESs) provide a sustainable and efficient solution as extractant, addressing environmental challenges related to sulfur removal from fuels. In this study, 100 DESs structures were geometrically optimized by Turbomole and Conductor-like Screening Model for Real Solvents (COSMO-RS) was used to predict their desulfurization efficiencies of three sterically hindered sulfur. Experimental validation using 10 amino acid-based DES shows a strong correlation (R<sup>2</sup> &gt; 0.8), confirming the reliability of the computational model. Sigma profile analysis revealed that all selected DESs exhibit dual functionality as hydrogen bond donors (HBDs) and acceptors (HBAs), enhancing their affinity for sulfur compounds. Notably, DESs with strong hydrogen bond donor capability prioritize the removal of thiophene (T) and benzothiophene (BT), while DESs containing both strong hydrogen bond donors and aromatic rings exhibit superior performance in removing dibenzothiophene (DBT). Additionally, COSMO-RS predictions for key physicochemical properties, including viscosity and density, were evaluated. DESs with lower viscosity and appropriate amount of density were found to perform better in removing sulfur, owing to enhanced mass transfer and easier handling. This comprehensive study demonstrates the potential of COSMO-RS as a reliable predictive tool for assessing desulfurization capabilities and for guiding the design of DESs with optimized properties. The findings provide importance into the formulation of DESs for industrial-scale desulfurization processes, contributing to cleaner and more sustainable fuel production.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"216 ","pages":"Pages 270-281"},"PeriodicalIF":3.7000,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Engineering Research & Design","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0263876225001108","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0

Abstract

Amino acid-based deep eutectic solvents (DESs) provide a sustainable and efficient solution as extractant, addressing environmental challenges related to sulfur removal from fuels. In this study, 100 DESs structures were geometrically optimized by Turbomole and Conductor-like Screening Model for Real Solvents (COSMO-RS) was used to predict their desulfurization efficiencies of three sterically hindered sulfur. Experimental validation using 10 amino acid-based DES shows a strong correlation (R2 > 0.8), confirming the reliability of the computational model. Sigma profile analysis revealed that all selected DESs exhibit dual functionality as hydrogen bond donors (HBDs) and acceptors (HBAs), enhancing their affinity for sulfur compounds. Notably, DESs with strong hydrogen bond donor capability prioritize the removal of thiophene (T) and benzothiophene (BT), while DESs containing both strong hydrogen bond donors and aromatic rings exhibit superior performance in removing dibenzothiophene (DBT). Additionally, COSMO-RS predictions for key physicochemical properties, including viscosity and density, were evaluated. DESs with lower viscosity and appropriate amount of density were found to perform better in removing sulfur, owing to enhanced mass transfer and easier handling. This comprehensive study demonstrates the potential of COSMO-RS as a reliable predictive tool for assessing desulfurization capabilities and for guiding the design of DESs with optimized properties. The findings provide importance into the formulation of DESs for industrial-scale desulfurization processes, contributing to cleaner and more sustainable fuel production.
求助全文
约1分钟内获得全文 求助全文
来源期刊
Chemical Engineering Research & Design
Chemical Engineering Research & Design 工程技术-工程:化工
CiteScore
6.10
自引率
7.70%
发文量
623
审稿时长
42 days
期刊介绍: ChERD aims to be the principal international journal for publication of high quality, original papers in chemical engineering. Papers showing how research results can be used in chemical engineering design, and accounts of experimental or theoretical research work bringing new perspectives to established principles, highlighting unsolved problems or indicating directions for future research, are particularly welcome. Contributions that deal with new developments in plant or processes and that can be given quantitative expression are encouraged. The journal is especially interested in papers that extend the boundaries of traditional chemical engineering.
×
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:481959085
Book学术官方微信