Modelling of aqueous electrolyte solutions with the SAFT-gamma-Mie framework

Ana Patrícia Cardoso Cotrim

Key information

Authors:

Ana Patrícia Cardoso Cotrim (Ana Patrícia Cardoso Cotrim)

Supervisors:

Thomas Lafitte; Pedro Jorge Rodrigues Morgado (Pedro Jorge Rodrigues Morgado)

Published in

11/19/2018

Abstract

This thesis is based on a study of the thermodynamic properties of electrolyte solutions. The purpose of this work is to understand which combination of experimental data should be used to develop the SAFT gama-Mie model parameters for electrolytes. In order to carry out this study, the approach that is used is based on studying first four different salts (NaCl, NaBr, KCl and KBr) and then applying what is believed to be the best estimation strategy to other salts such as NaI, KI, RbCl, RbBr, CsCl, CsBr, NaNO3, KNO3, NH4Cl and NH4Br. The obtained results are based on the computation of a broad set of properties such as solubilities, liquid phase densities, liquid phase heat capacities and heats of dilution. One of the important conclusions taken from this work is the importance of including calorific properties (heat capacities and heats of dilution) when developing model parameters for electrolytes.