COSMO Study on the Heptane-Toluene-DMF/DEG-KSCN Liquid- Liquid Equilibrium System

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dc.contributor.authorSouza, Beatriz Fernanda Bonfim de
dc.contributor.authorLenhare, Stephanie
dc.contributor.authorHeck, Stenio Cristaldo
dc.contributor.authorZuber, Andre
dc.contributor.authorBeneti, Stephani Caroline
dc.contributor.authorZanette, Andreia Fatima [UNESP]
dc.contributor.authorCardozo Filho, Lucio
dc.contributor.institutionUniversidade Estadual de Maringá (UEM)
dc.contributor.institutionUniv Tecnol Fed Parana
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionCtr Univ Fundacao Ensino Octavio Bastos UNIFEOB
dc.date.accessioned2022-04-28T17:22:56Z
dc.date.available2022-04-28T17:22:56Z
dc.date.issued2021-12-28
dc.description.abstractThe class of aromatic hydrocarbons is one of the most important in the petrochemical industry. As they are in a multicomponent mixture with aliphatics, separation represents a huge challenge given the proximity of their boiling points, and liquid-liquid extraction represents a good alternative to conventional separation processes. In this paper, liquid-liquid equilibrium data of a heptane-toluene-dimethylformamide (DMF)-diethylene glycol (DEG) system in the presence and absence of potassium thiocyanate salt were obtained and used to study solvation of ions in the DMF-DEG polar mixture solvent, using COnductor-like Screening MOdel (COSMO) modeling. It was verified that the solvation complexes failed to describe the system equilibrium despite the otherwise expected. COSMO-RS (realistic solvents) calculations of the unsolvated ions presented better approximation with experimental data compared to COSMO-SAC (segment activity coefficient) ones. The best simulation obtained with nonsolvated ions occurred probably due to pi electron interactions with ion charge and hydrogen bond with the solvent.en
dc.description.affiliationUniv Estadual Maringa, Dept Chem Engn, BR-87020680 Maringa, Parana, Brazil
dc.description.affiliationUniv Tecnol Fed Parana, Acad Dept Engn, BR-85601970 Francisco Beltrao, PR, Brazil
dc.description.affiliationUniv Tecnol Fed Parana, Acad Dept Food & Chem Engn, BR-87301899 Campo Mourao, PR, Brazil
dc.description.affiliationSao Paulo State Univ UNESP, Dept Energy Engn, BR-19273000 Rosana, SP, Brazil
dc.description.affiliationCtr Univ Fundacao Ensino Octavio Bastos UNIFEOB, BR-13874149 Sao Joao Da Boa Vista, SP, Brazil
dc.description.affiliationUniv Estadual Maringa, Chem Dept, BR-87020900 Maringa, Parana, Brazil
dc.description.affiliationUnespSao Paulo State Univ UNESP, Dept Energy Engn, BR-19273000 Rosana, SP, Brazil
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.format.extent7
dc.identifierhttp://dx.doi.org/10.1021/acs.iecr.1c02495
dc.identifier.citationIndustrial & Engineering Chemistry Research. Washington: Amer Chemical Soc, 7 p., 2021.
dc.identifier.doi10.1021/acs.iecr.1c02495
dc.identifier.issn0888-5885
dc.identifier.urihttp://hdl.handle.net/11449/218759
dc.identifier.wosWOS:000737894900001
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofIndustrial & Engineering Chemistry Research
dc.sourceWeb of Science
dc.titleCOSMO Study on the Heptane-Toluene-DMF/DEG-KSCN Liquid- Liquid Equilibrium Systemen
dc.typeArtigo
dcterms.rightsHolderAmer Chemical Soc

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