Autor(es): Souza, Beatriz Fernanda Bonfim de ; Lenhare, Stephanie ; Heck, Stenio Cristaldo ; Zuber, Andre ; Beneti, Stephani Caroline ; Zanette, Andreia Fatima [UNESP] ; Cardozo Filho, Lucio
Data: 2022
Identificador Persistente: http://hdl.handle.net/11449/218759
Origem: Oasisbr
Made available in DSpace on 2022-04-28T17:22:56Z (GMT). No. of bitstreams: 0 Previous issue date: 2021-12-28
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
The 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.
Univ Estadual Maringa, Dept Chem Engn, BR-87020680 Maringa, Parana, Brazil
Univ Tecnol Fed Parana, Acad Dept Engn, BR-85601970 Francisco Beltrao, PR, Brazil
Univ Tecnol Fed Parana, Acad Dept Food & Chem Engn, BR-87301899 Campo Mourao, PR, Brazil
Sao Paulo State Univ UNESP, Dept Energy Engn, BR-19273000 Rosana, SP, Brazil
Ctr Univ Fundacao Ensino Octavio Bastos UNIFEOB, BR-13874149 Sao Joao Da Boa Vista, SP, Brazil
Univ Estadual Maringa, Chem Dept, BR-87020900 Maringa, Parana, Brazil
Sao Paulo State Univ UNESP, Dept Energy Engn, BR-19273000 Rosana, SP, Brazil
