Data Analysis for Electrolyte Systems : A Method Illustrated on Alkali Halides in Water

Santiago Vaque Aura (1) , Juan-Sebastian Roa Pinto (1) , Nicolas Ferrando (1) , Jean-Charles de Hemptinne (1) , Antoon ten Kate (2) , Susanna Kuitunen (3) , Nikolaos Diamantonis (4) , Thomas Gerlach (5) , Manfred Heilig (6) , Gaetan Becker (7) , Mathias Brehelin (8)

1 IFPEN - IFP Energies nouvelles
2 Nouryon RD&I
3 Neste Engineering Solutions Oy
4 BP International Ltd
5 Bayer AG
6 BASF SE
7 Orano Projets
8 Solvay Engineering Plastics

In the recent years, the need to improve the thermodynamic models, particularly making them more precise and predictable for complex systems, has increased 1,2. The complexity of electrolyte systems is due to the strong interactions between ions, the hydration forces that take place during salt dissociation, and the physical forces at high concentrations of solute. Consequently, the existing thermodynamic electrolyte models show some limitations and are far from being completely optimized for industrial simulations. Thermodynamics based on electrolyte mixtures and mixed solvents requires further development and research 3. The EleTher Joint Industrial Project (JIP) aims at promoting research in this field. A practical workflow is under development where the first stage consists in analyzing the data.

Keywords: Salts; Solvents; Activity coefficient; Osmotic coefficient; Enthalpy

Domains: Chemical Sciences

Santiago Vaque Aura, Juan-Sebastian Roa Pinto, Nicolas Ferrando, Jean-Charles de Hemptinne, Antoon ten Kate, et al.. Data Analysis for Electrolyte Systems : A Method Illustrated on Alkali Halides in Water. Journal of Chemical and Engineering Data, In press, 66 (8), pp.2976-2990. ⟨10.1021/acs.jced.1c00105⟩. ⟨hal-03298689⟩