resumo
Aiming to extend the yet limited knowledge on phase equilibria and physical-chemical properties of quaternary alkylammonium halides and their aqueous binary systems, the solubilities of ten salts in water were measured in this work in the temperature range between 293.2 K and 348.2 K along with their densities. The PC-SAFT equation of state was then applied in the description of density as well as water activity coefficients data. The modelling results describe very satisfactorily the experimental data, and the non-associating parameters follow well-defined trends with the molecular weight of the alkylammonium halides. These parameters were applied in the prediction of the solubility data with unsatisfactory results, with mole fraction average absolute deviation (MD = 0.018), deteriorating with increasing alkyl chain length. However, refitting the binary interaction parameter a much better description is obtained (MD = 0.0045). COSMO-RS was also applied for the solubility prediction (MD = 0.025), with poorer results for the chloride salts. After, the melting enthalpies of the quaternary alkylammonium halides were estimated using the PC-SAFT equation, which in spite of their uncertainty, are possibly the best option to perform solid-liquid equilibrium analysis of utmost importance when designing and screening new deep eutectic mixtures based on these compounds. (C) 2019 Elsevier B.V. All rights reserved.
palavras-chave
EQUATION-OF-STATE; DEEP EUTECTIC SOLVENTS; DIRECTIONAL ATTRACTIVE FORCES; VAPOR-LIQUID-EQUILIBRIA; APPARENT MOLAR VOLUMES; PERTURBED-CHAIN SAFT; COSMO-RS; PHASE-EQUILIBRIA; ACTIVITY-COEFFICIENTS; CHOLINE CHLORIDE
categoria
Chemistry; Physics
autores
Vilas-Boas, SM; Abranches, DO; Crespo, EA; Ferreira, O; Coutinho, JAP; Pinho, SP
nossos autores
Dinis O. Abranches
Investigador Auxiliar
Emanuel de Almeida Crespo
Colaborador
Simão Pedro de Almeida Pinho
ColaboradorGrupos
G4 - Materiais Renováveis e Economia Circular
G6 - Materiais Virtuais e Inteligência Artificial
agradecimentos
We acknowledge the support of the project AlProcMat@N2020 Advanced Industrial Processes and Materials for a Sustainable Northern Region of Portugal 2020, with the reference NORTE-01-0145-FEDER-000006, supported by Norte Portugal Regional Operational Programme (NORTE 2020), under the Portugal 2020 Partnership Agreement, through the European Regional Development Fund (ERDF); Associate Laboratory LSRE-LCM -UID/EQU/50020/2019 - funded by national funds through FCT/MCTES (PIDDAC), the project CICECO -Aveiro Institute of Materials, FCT Ref. UID/CTM/50011/2019, financed by national funds through the FCT/MCTES; and project AllNat -POCI-01-0145-FEDER-030463 (PTDC/EQU-EPQ/30463/2017), financed by FEDER funds through COMPETE and Portuga12020 and national funds through FCT - Fundacao para a Ciencia e a Tecnologia. The FCT PhD. grants to S. M. Vilas-Boas (SFRH/BD/138149/2018) and E. A. Crespo (SFRH/BD/130870/2017) are also acknowledged.