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Measurement and PC-SAFT modeling of solid-liquid equilibrium of deep eutectic solvents of quaternary ammonium chlorides and carboxylic acids

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Pontes, Paula V. A. ; Crespo, Emanuel A. ; Martins, Monia A. R. ; Silva, Liliana P. ; Neves, Catarina M. S. S. ; Maximo, Guilherme J. ; Hubinger, Miriam Dupas ; Batista, Eduardo A. C. ; Pinho, Simao P. ; Coutinho, Joao A. P. ; Sadowski, Gabriele ; Held, Christoph
Número total de Autores: 12
Tipo de documento: Artigo Científico
Fonte: Fluid Phase Equilibria; v. 448, n. SI, p. 69-80, SEP 25 2017.
Citações Web of Science: 25
Resumo

In this study the solid-liquid equilibria (SLE) of 15 binary mixtures composed of one of three different symmetrical quaternary ammonium chlorides and one of five different fatty acids were measured. The experimental data obtained showed extreme negative deviations to ideality causing large melting temperature depressions (up to 300 K) that are characteristic for deep eutectic systems. The experimental data revealed that cross-interactions between quaternary ammonium salt and fatty acid increase with increasing alkyl chain length of the quaternary ammonium chloride and with increasing chain length of the carboxylic acid. The pronounced decrease of melting temperatures in these deep eutectic systems is mainly caused by strong hydrogen-bonding interactions, and thermodynamic modeling required an approach that takes hydrogen bonding into account. Thus, the measured phase diagrams were modeled with perturbed-chain statistical associating fluid theory based on the classical molecular homonuclear approach. The model showed very good agreement with the experimental data using a semi-predictive modeling approach, in which binary interaction parameters between quaternary ammonium chloride and carboxylic acid correlated with chain length of the components. This supports the experimental findings on the phase behavior and interactions present in these systems and it allows estimating eutectic points of such highly non-ideal mixtures. (C) 2017 Elsevier B.V. All rights reserved. (AU)

Processo FAPESP: 14/21252-0 - Equilíbrio e processos de produção de biocombustíveis e bioprodutos
Beneficiário:Antonio José de Almeida Meirelles
Linha de fomento: Auxílio à Pesquisa - Temático
Processo FAPESP: 16/08566-1 - Termodinâmica do equilíbrio de fases para o melhoramento das propriedades físicas de bioprodutos alimentícios e sua predição em processos industriais e digestivos
Beneficiário:Guilherme José Maximo
Linha de fomento: Auxílio à Pesquisa - Regular