Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10773/35760 |
Resumo: | For the accurate design, optimization and simulation of chemical processes limited by mass transfer kinetics it is important the knowledge of transport properties, namely, diffusion coefficients, D12. In this work, the D12 values of six unsaturated linear ketones (i.e., propanone, butanone, propan-2-one, propan-3-one, hexan-2-one and hexan-3-one) and three unsaturated linear aldehydes (i.e., butanal, pentanal and hexanal) in (compressed) liquid ethanol were measured at temperatures from 303.15 K to 333.15 K and pressures up to 150 bar. The D12 values of ketones are in the range of 1.28 × 10−5 – 2.89 × 10−5 cm2 s−1 and of the aldehydes are between 1.39 × 10−5 and 2.68 × 10−5 cm2 s−1. The general trends of D12 regarding temperature, pressure, Stokes-Einstein coordinate, and free volume are presented and discussed. The diffusivities of the various ketones position isomers and aldehyde/ketone isomers were statistically compared, being possible to conclude that the former ones exhibit indistinguishable diffusivities while different values appear for aldehydes/ketones isomers. Finally, five models and a machine learning algorithm from the literature were tested to predict/correlate the new data. It is suggested that the TLSM model should be the preferred approach for D12 prediction of linear unsaturated aldehydes and ketones in liquid compressed ethanol. |
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Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanolAldehydesChromatographic peak broadening techniqueDiffusion coefficientsExperimental measurementKetonesMachine LearningModellingFor the accurate design, optimization and simulation of chemical processes limited by mass transfer kinetics it is important the knowledge of transport properties, namely, diffusion coefficients, D12. In this work, the D12 values of six unsaturated linear ketones (i.e., propanone, butanone, propan-2-one, propan-3-one, hexan-2-one and hexan-3-one) and three unsaturated linear aldehydes (i.e., butanal, pentanal and hexanal) in (compressed) liquid ethanol were measured at temperatures from 303.15 K to 333.15 K and pressures up to 150 bar. The D12 values of ketones are in the range of 1.28 × 10−5 – 2.89 × 10−5 cm2 s−1 and of the aldehydes are between 1.39 × 10−5 and 2.68 × 10−5 cm2 s−1. The general trends of D12 regarding temperature, pressure, Stokes-Einstein coordinate, and free volume are presented and discussed. The diffusivities of the various ketones position isomers and aldehyde/ketone isomers were statistically compared, being possible to conclude that the former ones exhibit indistinguishable diffusivities while different values appear for aldehydes/ketones isomers. Finally, five models and a machine learning algorithm from the literature were tested to predict/correlate the new data. It is suggested that the TLSM model should be the preferred approach for D12 prediction of linear unsaturated aldehydes and ketones in liquid compressed ethanol.Elsevier2023-01-12T15:44:06Z2022-12-01T00:00:00Z2022-12-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/35760eng0167-732210.1016/j.molliq.2022.120480Zêzere, BrunoBuchgeister, SimonFaria, Sofia NetoPortugal, InêsGomes, José R. B.Silva, Carlos M.info: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:RCAAP2024-02-22T12:08:36Zoai:ria.ua.pt:10773/35760Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:06:35.841360Repositório 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 |
Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
title |
Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
spellingShingle |
Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol Zêzere, Bruno Aldehydes Chromatographic peak broadening technique Diffusion coefficients Experimental measurement Ketones Machine Learning Modelling |
title_short |
Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
title_full |
Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
title_fullStr |
Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
title_full_unstemmed |
Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
title_sort |
Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
author |
Zêzere, Bruno |
author_facet |
Zêzere, Bruno Buchgeister, Simon Faria, Sofia Neto Portugal, Inês Gomes, José R. B. Silva, Carlos M. |
author_role |
author |
author2 |
Buchgeister, Simon Faria, Sofia Neto Portugal, Inês Gomes, José R. B. Silva, Carlos M. |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Zêzere, Bruno Buchgeister, Simon Faria, Sofia Neto Portugal, Inês Gomes, José R. B. Silva, Carlos M. |
dc.subject.por.fl_str_mv |
Aldehydes Chromatographic peak broadening technique Diffusion coefficients Experimental measurement Ketones Machine Learning Modelling |
topic |
Aldehydes Chromatographic peak broadening technique Diffusion coefficients Experimental measurement Ketones Machine Learning Modelling |
description |
For the accurate design, optimization and simulation of chemical processes limited by mass transfer kinetics it is important the knowledge of transport properties, namely, diffusion coefficients, D12. In this work, the D12 values of six unsaturated linear ketones (i.e., propanone, butanone, propan-2-one, propan-3-one, hexan-2-one and hexan-3-one) and three unsaturated linear aldehydes (i.e., butanal, pentanal and hexanal) in (compressed) liquid ethanol were measured at temperatures from 303.15 K to 333.15 K and pressures up to 150 bar. The D12 values of ketones are in the range of 1.28 × 10−5 – 2.89 × 10−5 cm2 s−1 and of the aldehydes are between 1.39 × 10−5 and 2.68 × 10−5 cm2 s−1. The general trends of D12 regarding temperature, pressure, Stokes-Einstein coordinate, and free volume are presented and discussed. The diffusivities of the various ketones position isomers and aldehyde/ketone isomers were statistically compared, being possible to conclude that the former ones exhibit indistinguishable diffusivities while different values appear for aldehydes/ketones isomers. Finally, five models and a machine learning algorithm from the literature were tested to predict/correlate the new data. It is suggested that the TLSM model should be the preferred approach for D12 prediction of linear unsaturated aldehydes and ketones in liquid compressed ethanol. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-12-01T00:00:00Z 2022-12-01 2023-01-12T15:44:06Z |
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/10773/35760 |
url |
http://hdl.handle.net/10773/35760 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
0167-7322 10.1016/j.molliq.2022.120480 |
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.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
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 |
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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 |
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1799137721619316736 |