Abstract
In the past years a number of parametrizations of the e-CPA model have been published. The e-CPA model has shown promising results for electrolyte solution properties. Several of these parametrizations have been investigated in this work for a wide range of properties for aqueous NaCl solutions. Previously published e-CPA parameter sets, which made use of a volume translation to be able to correlate the density, were found to show some inconsistencies, including a suboptimal temperature dependency of the density. A new parametrization is proposed, that is able to reproduce the density without the need of a volume translation, and without loss of accuracy of other properties. This parameter set, together with the previously published parameter sets were tested for their predictability of single ion activity coefficients, and it was found that all of them are incapable of getting the correct trend regarding which ion that is above the mean and which is below. An alternative parametrization has, however been shown to be able to change this without much loss of accuracy with respect to the other properties.
Highlights
IntroductionThe thermodynamics of electrolyte solutions plays a very important role in many applications in engineering (e.g. chemical, electrical, petroleum, environmental), in material science, geology and in biotechnology, physiology and medicine
The thermodynamics of electrolyte solutions plays a very important role in many applications in engineering, in material science, geology and in biotechnology, physiology and medicine
In this work we focus on another class of thermodynamic models which have the potential of becoming useful tools for engineering applications; the electrolyte equations of state (e-equation of state (EoS))
Summary
The thermodynamics of electrolyte solutions plays a very important role in many applications in engineering (e.g. chemical, electrical, petroleum, environmental), in material science, geology and in biotechnology, physiology and medicine It is, not surprising that a large number of electrolyte models has been developed over the years. The most well-known engineering models (e.g. those available in process and other simulators) are those based on extensions of local-composition and other activity coefficient models to electrolytes It is especially the electrolyte versions of NRTL (e-NRTL) [1], UNIQUAC (extended UNIQUAC) [2], the OLI [3] and the Pitzer [4] models that are typically used. They are useful and we envisage that they will continue to be used for many years ahead
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