Article, 2024

Novel Model for Predicting the Electrical Conductivity of Multisalt Electrolyte Solutions

The Journal of Physical Chemistry B, ISSN 1520-5207, 1520-6106, Volume 128, 2, Pages 536-550, 10.1021/acs.jpcb.3c05718

Contributors

Boroujeni, Saman Naseri 0000-0003-2830-8624 [1] Maribo-Mogensen, Bjørn 0000-0001-5447-412X [2] Liang, Xiaodong 0000-0002-2007-546X [1] Kontogeorgis, Georgios M 0000-0002-7128-1511 (Corresponding author) [1]

Affiliations

  1. [1] Technical University of Denmark
  2. [NORA names: DTU Technical University of Denmark; University; Denmark; Europe, EU; Nordic; OECD];
  3. [2] Hafnium Laboratories ApS, Vestergade 16, Third Floor, 1456, Copenhagen, Denmark
  4. [NORA names: Denmark; Europe, EU; Nordic; OECD]

Abstract

This study presents a novel model to predict the electrical conductivity of multisalt electrolyte solutions by incorporating corrections to the ideal behavior due to relaxation and electrophoretic effects. The performance of the model is evaluated by comparing its predictions with the experimental data of 24 multisalt aqueous solutions. The comparison reveals good agreement for solutions with an ionic strength below 1 mol/L without adjusting any parameter to fit to the experimental data. However, the model tends to overestimate the molar conductivity at higher ionic strengths. The discrepancy is attributed to the neglect of the solvent structure and the formation of ion pairs. It has been speculated how the accuracy of the developed model could be improved in relation to these limitations. Furthermore, the performance of the model is rigorously tested in systems with ion complex formation. It has been demonstrated that when the distribution of ion complexes is calculated from a thermodynamic model and then used to predict the electrical conductivity with the developed model, a satisfactory level of accuracy is attained for these systems.

Keywords

accuracy, aqueous solution, behavior, comparison, complex, complex formation, conductivity, correction, data, development model, discrepancy, distribution, effect, electrical conductivity, electricity, electrolyte solution, electrophoretic effect, experimental data, formation, formation of ion pairs, high ionic strength, ideal behavior, ion complex formation, ion complexes, ion pairs, ionic strength, ions, level of accuracy, limitations, model, molar conductance, novel model, pairs, parameters, performance, prediction, relaxation, satisfactory level, satisfactory level of accuracy, solution, solvent structure, strength, structure, study, system, thermodynamic model

Funders

  • European Research Council
  • European Commission

Data Provider: Digital Science