abstract
New experimental density data in a wide range of temperatures (283-363) K and pressures (0.1-95) MPa is here reported for five protic ILs based on the N,N-diethylethanolammonium ([DEEA]) cation, combined with the following anions: acetate ([Ace]), propanoate ([Prop]), butanoate ([But]), pentanoate ([Pent]) and hexanoate ([Hex]) in a 1:1 acid:base proportion. The molar volumes of the different ILs and derivative properties such as the isothermal compressibility and isobaric thermal expansivity were determined from the experimental density data. Moreover, considering the importance of having a robust and transferable thermodynamic model of these ILs that can be used in further studies including CO2 capture, the new experimental data was used to develop a coarse-grain molecular model of the studied ILs, in the framework of the soft-SAFT EoS, employing a 2/2 association scheme to account for the hydrogen bonding character of the ILs. The proposed model was found to provide an excellent description of the experimental p rho T data with average relative deviations lower than 0.11% for all the ILs, while still providing reasonable predictions of the second-order derivative properties. Furthermore, the optimized molecular parameters were found to be correlated with the ILs molecular weight, highlighting the physical meaning and consistency of the parameters obtained. (C) 2021 Elsevier B.V. All rights reserved.
keywords
THERMODYNAMIC DERIVATIVE PROPERTIES; DIRECTIONAL ATTRACTIVE FORCES; FLUID THEORY SAFT; EQUATION-OF-STATE; PC-SAFT; PHASE-EQUILIBRIA; CO2 SOLUBILITY; THERMOPHYSICAL PROPERTIES; ASSOCIATING FLUIDS; CARBON-DIOXIDE
subject category
Thermodynamics; Chemistry, Physical; Engineering, Chemical
authors
Crespo, EA; Silva, LP; Correia, CIP; Martins, MAR; Gardas, RL; Vega, LF; Carvalho, PJ; Coutinho, JAP
our authors
Emanuel de Almeida Crespo
Collaborator
Liliana Patrocínio da Silva
Collaborator
Pedro J. Carvalho
Assistant ProfessorProjects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Projeto de Investigação Exploratória: Pedro Carvalho (IF/00758/2015)
acknowledgements
This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 & UIDP/50011/2020, financed by national funds through the FCT/MEC and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement. This work was also developed within the scope of the Indo-Portuguese Program for Cooperation in Science & Technology DST/INT/Portugal/P-01/2017, financed by FCT and the Government of India. E. A. Crespo and L. P. Silva acknowledge FCT for their Ph.D. grants SFRH/BD/130870/2017 and SFRH/BD/135976/2018, respectively. P. J. Carvalho acknowledges FCT for his contract under the Investigator FCT 2015 contract number IF/00758/2015. L. F. Vega acknowledges funding from Khalifa University of Science and Technology through project RC2-2019-007.