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

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Autor(es): dc.contributorUniversidade Estadual de Maringá (UEM)-
Autor(es): dc.contributorUniv Tecnol Fed Parana-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorCtr Univ Fundacao Ensino Octavio Bastos UNIFEOB-
Autor(es): dc.creatorSouza, Beatriz Fernanda Bonfim de-
Autor(es): dc.creatorLenhare, Stephanie-
Autor(es): dc.creatorHeck, Stenio Cristaldo-
Autor(es): dc.creatorZuber, Andre-
Autor(es): dc.creatorBeneti, Stephani Caroline-
Autor(es): dc.creatorZanette, Andreia Fatima [UNESP]-
Autor(es): dc.creatorCardozo Filho, Lucio-
Data de aceite: dc.date.accessioned2022-08-04T21:59:08Z-
Data de disponibilização: dc.date.available2022-08-04T21:59:08Z-
Data de envio: dc.date.issued2022-04-28-
Data de envio: dc.date.issued2022-04-28-
Data de envio: dc.date.issued2021-12-27-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acs.iecr.1c02495-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/218759-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/218759-
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 pi electron interactions with ion charge and hydrogen bond with the solvent.-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionUniv Estadual Maringa, Dept Chem Engn, BR-87020680 Maringa, Parana, Brazil-
Descrição: dc.descriptionUniv Tecnol Fed Parana, Acad Dept Engn, BR-85601970 Francisco Beltrao, PR, Brazil-
Descrição: dc.descriptionUniv Tecnol Fed Parana, Acad Dept Food & Chem Engn, BR-87301899 Campo Mourao, PR, Brazil-
Descrição: dc.descriptionSao Paulo State Univ UNESP, Dept Energy Engn, BR-19273000 Rosana, SP, Brazil-
Descrição: dc.descriptionCtr Univ Fundacao Ensino Octavio Bastos UNIFEOB, BR-13874149 Sao Joao Da Boa Vista, SP, Brazil-
Descrição: dc.descriptionUniv Estadual Maringa, Chem Dept, BR-87020900 Maringa, Parana, Brazil-
Descrição: dc.descriptionSao Paulo State Univ UNESP, Dept Energy Engn, BR-19273000 Rosana, SP, Brazil-
Formato: dc.format7-
Idioma: dc.languageen-
Publicador: dc.publisherAmer Chemical Soc-
Relação: dc.relationIndustrial & Engineering Chemistry Research-
???dc.source???: dc.sourceWeb of Science-
Título: dc.titleCOSMO Study on the Heptane-Toluene-DMF/DEG-KSCN Liquid- Liquid Equilibrium System-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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