“Ion-Specific Electrolyte CPA for Aqueous Single- and Multiple-Salt Solutions”
Abstract:
The electrolyte CPA equation of state developed at the Technical University of Denmark (DTU) is an extension of CPA by the inclusion of a Debye-Hückel term and the Born term. The model is an ion based model, however in the first publications, the parameters have been salt-specific, meaning that interaction parameters were fitted between the salt and solvent. This is in contrast to most of the modern electrolyte equations of states that have ion based parameters. While calculating multiple salt solutions with salt based parameters is possible for systems with common ions, such conditions are not needed if the model had ion based parameters. In this work we have developed the electrolyte CPA as an ion based model. We have taken the step from salt based parameters to ion based parameters for a wide range of ions in aqueous solution, and in a wide temperature range. The new ion based model parameterization is also applied to a range of applications in order to fully evaluate the performance of our model.