A Benchmark Database for Mixed-Solvent Electrolyte Solutions : Consistency Analysis using E-NRTL

Fufang Yang (1, 2) , Tri Dat Ngo (1) , Georgios Kontogeorgis (2) , Jean-Charles de Hemptinne (1)

1 IFPEN - IFP Energies nouvelles
2 CERE - Center for Energy Resources Engineering

Modeling of thermodynamic properties of mixed-solvent electrolyte solutions is challenging. Reliable experimental data are essential for any model development and parametrization. In this work, a benchmark database for (water + methanol/ethanol + alkali halide) mixed-solvent electrolyte solutions is presented. The available experimental data of mean ionic activity coefficient (MIAC) and vapor–liquid equilibrium (VLE) are comprehensively collected and critically evaluated for 61 data sets of 23 solutions. The resulting benchmark database includes 1413 data records from 32 data sets for 13 solutions. The evaluated data sets of the relevant aqueous electrolyte solutions are also presented. A consistent E-NRTL model that satisfies the Gibbs–Duhem equation is utilized for analyzing the data, reconciling the MIAC and VLE data. Based on the database, recommended parameters are obtained for the E-NRTL model.

Mots clés: Activity Coefficient; Ions; Salts; Solvents; Vapor Liquid Equilibrium

Domaines: Chimie; Sciences de l'environnement

Fufang Yang, Tri Dat Ngo, Georgios Kontogeorgis, Jean-Charles de Hemptinne. A Benchmark Database for Mixed-Solvent Electrolyte Solutions : Consistency Analysis using E-NRTL. Industrial and engineering chemistry research, 2022, 61 (42), pp.15576-15593. ⟨10.1021/acs.iecr.2c00059⟩. ⟨hal-03941779⟩