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

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Autor(es): dc.contributorState University of Maringá-
Autor(es): dc.contributorFederal University of Technology─Paraná-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorCentro Universitário da Fundação de Ensino Octávio Bastos (UNIFEOB)-
Autor(es): dc.creatorFernanda Bonfim de Souza, Beatriz-
Autor(es): dc.creatorLenhare, Stephanie-
Autor(es): dc.creatorCristaldo Heck, Stênio-
Autor(es): dc.creatorZuber, André-
Autor(es): dc.creatorBeneti, Stéphani Caroline-
Autor(es): dc.creatorZanette, Andréia Fátima-
Autor(es): dc.creatorFilho, Lúcio Cardozo-
Data de aceite: dc.date.accessioned2025-08-21T23:40:36Z-
Data de disponibilização: dc.date.available2025-08-21T23:40:36Z-
Data de envio: dc.date.issued2022-04-28-
Data de envio: dc.date.issued2022-04-28-
Data de envio: dc.date.issued2022-01-11-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acs.iecr.1c02495-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/223217-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/223217-
Descrição: dc.descriptionThe 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.-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionDepartment of Chemical Engineering State University of Maringá, Maringá, PR-
Descrição: dc.descriptionChemistry Department State University of Maringá, Maringá, PR-
Descrição: dc.descriptionAcademic Department of Engineering Federal University of Technology─Paraná, Francisco Beltrão-
Descrição: dc.descriptionAcademic Department of Food and Chemical Engineering Federal University of Technology─Paraná, Campo Mourão, PR-
Descrição: dc.descriptionDepartment of Energy Engineering Sao Paulo State University (UNESP), SP-
Descrição: dc.descriptionResearch Center Centro Universitário da Fundação de Ensino Octávio Bastos (UNIFEOB), São João da Boa Vista, SP-
Descrição: dc.descriptionDepartment of Energy Engineering Sao Paulo State University (UNESP), SP-
Formato: dc.format653-659-
Idioma: dc.languageen-
Relação: dc.relationIndustrial and Engineering Chemistry Research-
???dc.source???: dc.sourceScopus-
Título: dc.titleCOSMO Study on the Heptane–Toluene–DMF/DEG-KSCN Liquid–Liquid Equilibrium System-
Tipo de arquivo: dc.typelivro digital-
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