Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents

Detalhes bibliográficos
Autor(a) principal: Haghbakhsh, Reza
Data de Publicação: 2021
Outros Autores: Raeissi, Sona, Duarte, Ana Rita C.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/144677
Resumo: Publisher Copyright: © 2021, The Author(s).
id RCAP_d18a77056387d5abf412fdf6a67a9bb5
oai_identifier_str oai:run.unl.pt:10362/144677
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solventsGeneralPublisher Copyright: © 2021, The Author(s).The urgency of advancing green chemistry from labs and computers into the industries is well-known. The Deep Eutectic Solvents (DESs) are a promising category of novel green solvents which simultaneously have the best advantages of liquids and solids. Furthermore, they can be designed or engineered to have the characteristics desired for a given application. However, since they are rather new, there are no general models available to predict the properties of DESs without requiring other properties as input. This is particularly a setback when screening is required for feasibility studies, since a vast number of DESs are envisioned. For the first time, this study presents five group contribution (GC) and five atomic contribution (AC) models for densities, refractive indices, heat capacities, speeds of sound, and surface tensions of DESs. The models, developed using the most up-to-date databank of various types of DESs, simply decompose the molecular structure into a number of predefined groups or atoms. The resulting AARD% of densities, refractive indices, heat capacities, speeds of sound and surface tensions were, respectively, 1.44, 0.37, 3.26, 1.62, and 7.59% for the GC models, and 2.49, 1.03, 9.93, 4.52 and 7.80% for the AC models. Perhaps, even more importantly for designer solvents, is the predictive capability of the models, which was also shown to be highly reliable. Accordingly, very simple, yet highly accurate models are provided that are global for DESs and needless of any physical property information, making them useful predictive tools for a category of green solvents, which is only starting to show its potentials in green technology.LAQV@REQUIMTERUNHaghbakhsh, RezaRaeissi, SonaDuarte, Ana Rita C.2022-10-13T22:17:59Z2021-122021-12-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10362/144677eng2045-2322PURE: 45571328https://doi.org/10.1038/s41598-021-85824-zinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-03-11T05:24:28Zoai:run.unl.pt:10362/144677Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:51:41.295158Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents
title Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents
spellingShingle Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents
Haghbakhsh, Reza
General
title_short Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents
title_full Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents
title_fullStr Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents
title_full_unstemmed Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents
title_sort Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents
author Haghbakhsh, Reza
author_facet Haghbakhsh, Reza
Raeissi, Sona
Duarte, Ana Rita C.
author_role author
author2 Raeissi, Sona
Duarte, Ana Rita C.
author2_role author
author
dc.contributor.none.fl_str_mv LAQV@REQUIMTE
RUN
dc.contributor.author.fl_str_mv Haghbakhsh, Reza
Raeissi, Sona
Duarte, Ana Rita C.
dc.subject.por.fl_str_mv General
topic General
description Publisher Copyright: © 2021, The Author(s).
publishDate 2021
dc.date.none.fl_str_mv 2021-12
2021-12-01T00:00:00Z
2022-10-13T22:17:59Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10362/144677
url http://hdl.handle.net/10362/144677
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 2045-2322
PURE: 45571328
https://doi.org/10.1038/s41598-021-85824-z
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
_version_ 1799138109844094976

Registros relacionados