JESS, a Joint Expert Speciation System—V: Approaching thermodynamic property prediction for multicomponent concentrated aqueous electrolyte solutions☆

Multicomponent Concentrated Aqueous Electrolyte Solutions

An Evaluation of Four Electrolyte Models for the Prediction of Thermodynamic Properties of Aqueous Electrolyte Solutions

In this work, the performance of four electrolyte models for prediction the osmotic and activity coefficients of different aqueous salt solutions at 298 K, atmospheric pressure and in a wide range of concentrations are evaluated. In two of these models, (electrolyte Non-Random Two-Liquid e-NRTL and Mean Spherical Approximation-Non-Random Two-Liquid MSA-NRTL), association between ions of opposit...

Molecular Dynamics simulations of concentrated aqueous electrolyte solutions

Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical conductivity and transport numbers of electrolytes containing monovalent (KCl), divalent (MgCl2), a mixture of both (KCl + MgCl2), and trivalent (LaCl3) cations ha...

Ionic self-diffusion in concentrated aqueous electrolyte solutions.

A self-consistent microscopic theory is developed to understand the anomalously weak concentration dependence of ionic self-diffusion coefficient D(ion) in electrolyte solutions. The self-consistent equations are solved by using the mean spherical approximation expressions of the static pair correlation functions for unequal sizes. The results are in excellent agreement both with the known expe...

Pii: S0378-3812(01)00645-8

Recent advances in modeling thermodynamic and transport properties of electrolyte solutions are reviewed. In particular, attention is focused on mixed-solvent electrolyte models, equations of state for high-temperature and supercritical electrolyte systems and transport property models for multicomponent, concentrated solutions. The models are analyzed with respect to their capability of comput...