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

Autor: Beatriz Fernanda Bonfim de Souza, Stephanie Lenhare, Stênio Cristaldo Heck, André Zuber, Stéphani Caroline Beneti, Andréia Fátima Zanette, Lúcio Cardozo Filho
Přispěvatelé: State University of Maringá, Federal University of Technology─Paraná, Universidade Estadual Paulista (UNESP), Centro Universitário da Fundação de Ensino Octávio Bastos (UNIFEOB), Universidade Estadual de Maringá (UEM), Univ Tecnol Fed Parana, Ctr Univ Fundacao Ensino Octavio Bastos UNIFEOB
Rok vydání: 2021
Předmět:
Zdroj: Scopus
Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESP
Web of Science
ISSN: 1520-5045
0888-5885
DOI: 10.1021/acs.iecr.1c02495
Popis: Made available in DSpace on 2022-04-28T19:49:25Z (GMT). No. of bitstreams: 0 Previous issue date: 2022-01-12 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 π electron interactions with ion charge and hydrogen bond with the solvent. Department of Chemical Engineering State University of Maringá, Maringá, PR Chemistry Department State University of Maringá, Maringá, PR Academic Department of Engineering Federal University of Technology─Paraná, Francisco Beltrão Academic Department of Food and Chemical Engineering Federal University of Technology─Paraná, Campo Mourão, PR Department of Energy Engineering Sao Paulo State University (UNESP), SP Research Center Centro Universitário da Fundação de Ensino Octávio Bastos (UNIFEOB), São João da Boa Vista, SP Department of Energy Engineering Sao Paulo State University (UNESP), SP
Databáze: OpenAIRE
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