Abstract
This work presents a theoretical study using the electrolyte Cubic-Plus-Association (e-CPA) equation of state combined with quantum chemistry computations, for modeling the density and speed of sound of mixtures containing 2-hydroxyethylammonium-based (2-HEA-based) ionic liquids (ILs) + water/methanol/ethanol over wide ranges of temperatures. The e-CPA ion parameters were estimated by a simultaneous fitting of densities and speed of sounds of pure ILs. Aiming to reduce the number of adjustable parameters, the ion parameters were obtained by COSMO (Conductor-like Screening Model) volume implemented in MOPAC2016 (Molecular Orbital PACkage) based on the geometry optimization of ion structures. The results show that the e-CPA can satisfactorily predict the density and speed of sound of 2-HEA-based ILs + solvents with an absolute average deviation lower than 3%. The addition of two extra binary interaction parameters (solvent-cation and solvent-anion) can further reduce the overall deviation by less than 1%. The sensitivity analysis revealed that only the speed of sound of the 2-HEA-based ILs + solvent mixture is affected by changes in ion radii and dipole moment.
Original language | English |
---|---|
Article number | 114051 |
Journal | Fluid Phase Equilibria |
Volume | 508 |
Number of pages | 14 |
ISSN | 0378-3812 |
DOIs | |
Publication status | Published - 2024 |
Keywords
- COSMO
- Density
- e-CPA
- Ionic liquids
- Speed of sound