Modeling of mixed-solvent electrolyte systems

Saifuddin Ahmed (1) , Nicolas Ferrando (1) , Jean-Charles de Hemptinne (1) , Jean-Pierre Simonin (2) , Olivier Bernard (2) , Olivier O. Baudouin (3)

1 IFPEN - IFP Energies nouvelles
2 PHENIX - PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
3 ProSim SA (FRANCE)

Models for mixed-solvent strong electrolytes, using an equation of state (EoS) are reviewed in this work. Through the example of ePPC-SAFT (that includes a Born term and ionic association), the meaning and the effect of each contribution to the solvation energy and the mean ionic activity coefficient are investigated. The importance of the dielectric constant is critically reviewed, with a focus on the use of a salt-concentration dependent function. The parameterization is performed using two adjustable parameters for each ion: a minimum approach distance () and an association energy (). These two parameters are optimized by fitting experimental activity coefficient and liquid density data, for all alkali halide salts simultaneously, in the range 298K to 423K. The model is subsequently tested on a large number of available experimental data, including salting out of Methane/Ethane/CO 2 /H 2 S. In all cases the deviations in bubble pressures were below 20% AADP. Predictions of vapor-liquid equilibrium of mixed solvent electrolyte systems containing methanol, ethanol are also made where deviations in bubble pressures were found to be below 10% (AADP).

Mots clés: salting-out; electrolytes; mixed solvents; dielectric constant; ePPC-SAFT

Domaines: Chimie

Saifuddin Ahmed, Nicolas Ferrando, Jean-Charles de Hemptinne, Jean-Pierre Simonin, Olivier Bernard, et al.. Modeling of mixed-solvent electrolyte systems. Fluid Phase Equilibria, 2018, 459, pp.138 - 157. ⟨10.1016/j.fluid.2017.12.002⟩. ⟨hal-01847015⟩