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

Página do item simplificado
dc.contributor.authorFernanda Bonfim de Souza, Beatriz
dc.contributor.authorLenhare, Stephanie
dc.contributor.authorCristaldo Heck, Stênio
dc.contributor.authorZuber, André
dc.contributor.authorBeneti, Stéphani Caroline
dc.contributor.authorZanette, Andréia Fátima [UNESP]
dc.contributor.authorFilho, Lúcio Cardozo
dc.contributor.institutionState University of Maringá
dc.contributor.institutionFederal University of Technology─Paraná
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionCentro Universitário da Fundação de Ensino Octávio Bastos (UNIFEOB)
dc.date.accessioned2022-04-28T19:49:25Z
dc.date.available2022-04-28T19:49:25Z
dc.date.issued2022-01-12
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 π electron interactions with ion charge and hydrogen bond with the solvent.en
dc.description.affiliationDepartment of Chemical Engineering State University of Maringá, Maringá, PR
dc.description.affiliationChemistry Department State University of Maringá, Maringá, PR
dc.description.affiliationAcademic Department of Engineering Federal University of Technology─Paraná, Francisco Beltrão
dc.description.affiliationAcademic Department of Food and Chemical Engineering Federal University of Technology─Paraná, Campo Mourão, PR
dc.description.affiliationDepartment of Energy Engineering Sao Paulo State University (UNESP), SP
dc.description.affiliationResearch Center Centro Universitário da Fundação de Ensino Octávio Bastos (UNIFEOB), São João da Boa Vista, SP
dc.description.affiliationUnespDepartment of Energy Engineering Sao Paulo State University (UNESP), SP
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.format.extent653-659
dc.identifierhttp://dx.doi.org/10.1021/acs.iecr.1c02495
dc.identifier.citationIndustrial and Engineering Chemistry Research, v. 61, n. 1, p. 653-659, 2022.
dc.identifier.doi10.1021/acs.iecr.1c02495
dc.identifier.issn1520-5045
dc.identifier.issn0888-5885
dc.identifier.scopus2-s2.0-85122594102
dc.identifier.urihttp://hdl.handle.net/11449/223217
dc.language.isoeng
dc.relation.ispartofIndustrial and Engineering Chemistry Research
dc.sourceScopus
dc.titleCOSMO Study on the Heptane–Toluene–DMF/DEG-KSCN Liquid–Liquid Equilibrium Systemen
dc.typeArtigo
unesp.author.orcid0000-0001-7965-8961[3]
unesp.author.orcid0000-0002-1764-9979 0000-0002-1764-9979[7]

Arquivos

Coleções

Artigos