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Orientador(es)
Resumo(s)
The recently proposed category of type V deep
eutectic solvents (DESs), composed only of non-ionic species, has
attracted great interest in the literature. However, despite their
importance in solvent design, measuring the solid−liquid equilibrium
(SLE) diagrams of all possible type V DES precursor
combinations is unfeasible. Therefore, a reliable computational tool
must be found to estimate SLE phase diagrams and, thus, the
melting points of type V DESs. In this work, a total of 134 different
binary eutectic systems (1744 datapoints) were gathered from the
literature, and the calculation capabilities and accuracy of three
different models COSMO-RS, UNIFAC of Dortmund, and Group
and Group-Interaction Contribution method (GGIC) were
evaluated. UNIFAC and COSMO-RS were, by far, the best
performing models, with average absolute deviations (AADs) of, respectively, 6.9 K for 94 systems and 7.4 K for 133 systems.
Due to a lack of group interaction parameters, UNIFAC could only describe 94 systems, a severe disadvantage over COSMO-RS.
Moreover, despite being able to describe all 134 systems, the GGIC model resulted in an AAD of 37 K. Finally, the effect of using the
different parametrizations or multiple conformers in COSMO-RS predictions was also evaluated, and the validity of neglecting heat
capacity terms when performing SLE calculations was verified.
Descrição
Palavras-chave
Eutectics Solvents Specific heat
Contexto Educativo
Citação
Teixeira, Gabriel; Abranches, Dinis O.; Ferreira, Olga; Coutinho, João A.P. (2023). Estimating the melting temperatures of type V deep eutectic solvents. Industrial & Engineering Chemistry Research. ISSN 0888-5885. 62:36, p. 1-10
Editora
American Chemical Society