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Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol
| Summary: | 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. |
|---|---|
| Main Authors: | Zêzere, Bruno |
| Other Authors: | Buchgeister, Simon; Faria, Sofia Neto; Portugal, Inês; Gomes, José R. B.; Silva, Carlos M. |
| Subject: | Aldehydes Chromatographic peak broadening technique Diffusion coefficients Experimental measurement Ketones Machine Learning Modelling |
| Year: | 2022 |
| Country: | Portugal |
| Document type: | article |
| Access type: | open access |
| Associated institution: | Universidade de Aveiro |
| Language: | English |
| Origin: | RIA - Repositório Institucional da Universidade de Aveiro |
| _version_ | 1877769249104068608 |
|---|---|
| author | Zêzere, Bruno |
| author2 | Buchgeister, Simon Faria, Sofia Neto Portugal, Inês Gomes, José R. B. Silva, Carlos M. |
| author2_role | author author author author author |
| author_facet | Zêzere, Bruno Buchgeister, Simon Faria, Sofia Neto Portugal, Inês Gomes, José R. B. Silva, Carlos M. |
| author_role | author |
| country_str | PT |
| creators_json_txt | [{\"Person.name\":\"Zêzere, Bruno\"},{\"Person.name\":\"Buchgeister, Simon\"},{\"Person.name\":\"Faria, Sofia Neto\"},{\"Person.name\":\"Portugal, Inês\"},{\"Person.name\":\"Gomes, José R. B.\"},{\"Person.name\":\"Silva, Carlos M.\"}] |
| datacite.creators.creator.creatorName.fl_str_mv | Zêzere, Bruno Buchgeister, Simon Faria, Sofia Neto Portugal, Inês Gomes, José R. B. Silva, Carlos M. |
| datacite.date.Accepted.fl_str_mv | 2022-12-01T00:00:00Z |
| datacite.date.available.fl_str_mv | 2023-01-12T15:44:06Z |
| datacite.date.embargoed.fl_str_mv | 2023-01-12T15:44:06Z |
| datacite.rights.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| datacite.subjects.subject.fl_str_mv | Aldehydes Chromatographic peak broadening technique Diffusion coefficients Experimental measurement Ketones Machine Learning Modelling |
| datacite.titles.title.fl_str_mv | Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
| dc.creator.none.fl_str_mv | Zêzere, Bruno Buchgeister, Simon Faria, Sofia Neto Portugal, Inês Gomes, José R. B. Silva, Carlos M. |
| dc.date.Accepted.fl_str_mv | 2022-12-01T00:00:00Z |
| dc.date.available.fl_str_mv | 2023-01-12T15:44:06Z |
| dc.date.embargoed.fl_str_mv | 2023-01-12T15:44:06Z |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | http://hdl.handle.net/10773/35760 |
| dc.language.none.fl_str_mv | eng |
| dc.publisher.none.fl_str_mv | Elsevier |
| dc.rights.none.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| dc.subject.none.fl_str_mv | Aldehydes Chromatographic peak broadening technique Diffusion coefficients Experimental measurement Ketones Machine Learning Modelling |
| dc.title.fl_str_mv | Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
| dc.type.none.fl_str_mv | http://purl.org/coar/resource_type/c_6501 |
| 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. |
| dirty | 0 |
| eu_rights_str_mv | openAccess |
| format | article |
| id | ria_eb3283b753582008d94d9c78aa82decc |
| identifier.url.fl_str_mv | http://hdl.handle.net/10773/35760 |
| inst_facet_str | urn:organizationAcronym:ua{{{_:::_}}}Universidade de Aveiro |
| instacron_str | ua |
| institution | Universidade de Aveiro |
| instname_str | Universidade de Aveiro |
| language | eng |
| network_acronym_str | ria |
| network_name_str | RIA - Repositório Institucional da Universidade de Aveiro |
| oai_identifier_str | oai:ria.ua.pt:10773/35760 |
| organization_str_mv | urn:organizationAcronym:ua |
| person_str_mv | Zêzere, Bruno Buchgeister, Simon Faria, Sofia Neto Portugal, Inês Gomes, José R. B. Silva, Carlos M. |
| publishDate | 2022 |
| publisher.none.fl_str_mv | Elsevier |
| repo_facet_str | urn:repositoryAcronym:ria{{{_:::_}}}RIA - Repositório Institucional da Universidade de Aveiro |
| reponame_str | RIA - Repositório Institucional da Universidade de Aveiro |
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| service_str_mv | urn:repositoryAcronym:ria |
| spelling | pt_PTFor 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.application/pdfengElsevierpt_PTDiffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanolZêzere, BrunoBuchgeister, SimonFaria, Sofia NetoPortugal, InêsGomes, José R. B.Silva, Carlos M.Handlehttp://hdl.handle.net/10773/35760ISSNIsPartOf0167-7322DOIIsPartOf10.1016/j.molliq.2022.1204802023-01-12T15:44:06Z2022-12-01T00:00:00Z2022-12-01http://purl.org/coar/access_right/c_abf2open accesspt_PTAldehydespt_PTChromatographic peak broadening techniquept_PTDiffusion coefficientspt_PTExperimental measurementpt_PTKetonespt_PTMachine Learningpt_PTModelling946497 byteshttp://purl.org/coar/access_right/c_abf2application/pdffulltexthttps://ria.ua.pt/bitstream/10773/35760/3/1-s2.0-S0167732222020190-main.pdfliteraturehttp://purl.org/coar/resource_type/c_6501journal article |
| 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 |
| status | SINGLETON |
| subject.fl_str_mv | Aldehydes Chromatographic peak broadening technique Diffusion coefficients Experimental measurement Ketones Machine Learning Modelling |
| title | 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_short | Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
| title_sort | Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol |
| topic | Aldehydes Chromatographic peak broadening technique Diffusion coefficients Experimental measurement Ketones Machine Learning Modelling |
| topic_facet | Aldehydes Chromatographic peak broadening technique Diffusion coefficients Experimental measurement Ketones Machine Learning Modelling |
| url | http://hdl.handle.net/10773/35760 |
| visible | 1 |
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