Novel Predictive Models for the Heat Capacity of Deep Eutectic Solvents Using Coupled Atomic/Group Contributions and Machine Learning Methods

IF 3.8 3区 工程技术 Q2 ENGINEERING, CHEMICAL
Khojasteh Khedri, Ahmadreza Roosta, Reza Haghbakhsh, Sona Raeissi
{"title":"Novel Predictive Models for the Heat Capacity of Deep Eutectic Solvents Using Coupled Atomic/Group Contributions and Machine Learning Methods","authors":"Khojasteh Khedri, Ahmadreza Roosta, Reza Haghbakhsh, Sona Raeissi","doi":"10.1021/acs.iecr.4c03135","DOIUrl":null,"url":null,"abstract":"Deep eutectic solvents (DESs) are novel green solvents. Potential applications of DESs require a knowledge of their physical and thermodynamic properties. This study is devoted to the DES heat capacity. Since the potential number of DESs to be prepared in the future is innumerable, it is vital to have predictive models. In this study, two machine learning models, namely, the multilayer perceptron artificial neural network (MLPANN) and the least square support vector machine (LSSVM) were coupled with the group contribution (GC) and atomic contribution (AC) approaches. In the contribution methods, each structural fragment of the compounds is considered as input to the machine learning models, significantly enhancing predictive capability. A comprehensive database was collected, including 640 data points from 51 different DESs at various temperatures. The MLPANN-GC and LSSVM-GC models resulted in AARD% values of 1.74 and 1.73%, respectively, while the corresponding values were 2.90 and 2.64% for the MLPANN-AC and LSSVM-AC models.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"77 1","pages":""},"PeriodicalIF":3.8000,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Industrial & Engineering Chemistry Research","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1021/acs.iecr.4c03135","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

Deep eutectic solvents (DESs) are novel green solvents. Potential applications of DESs require a knowledge of their physical and thermodynamic properties. This study is devoted to the DES heat capacity. Since the potential number of DESs to be prepared in the future is innumerable, it is vital to have predictive models. In this study, two machine learning models, namely, the multilayer perceptron artificial neural network (MLPANN) and the least square support vector machine (LSSVM) were coupled with the group contribution (GC) and atomic contribution (AC) approaches. In the contribution methods, each structural fragment of the compounds is considered as input to the machine learning models, significantly enhancing predictive capability. A comprehensive database was collected, including 640 data points from 51 different DESs at various temperatures. The MLPANN-GC and LSSVM-GC models resulted in AARD% values of 1.74 and 1.73%, respectively, while the corresponding values were 2.90 and 2.64% for the MLPANN-AC and LSSVM-AC models.

Abstract Image

求助全文
约1分钟内获得全文 求助全文
来源期刊
Industrial & Engineering Chemistry Research
Industrial & Engineering Chemistry Research 工程技术-工程:化工
CiteScore
7.40
自引率
7.10%
发文量
1467
审稿时长
2.8 months
期刊介绍: ndustrial & Engineering Chemistry, with variations in title and format, has been published since 1909 by the American Chemical Society. Industrial & Engineering Chemistry Research is a weekly publication that reports industrial and academic research in the broad fields of applied chemistry and chemical engineering with special focus on fundamentals, processes, and products.
×
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