||Determining Parameters for the Extended UNIQUAC model
||Thomsen, Kaj (Center for Phase Equilibria and Separation Processes (IVC-SEP), Department of Chemical Engineering, Technical University of Denmark, DTU, DK-2800 Kgs. Lyngby, Denmark)
||Technical University of Denmark, DTU, DK-2800 Kgs. Lyngby, Denmark
||The main objective of this project is to determine energy interaction parameters for heavy metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) in the Extended UNIQUAC activity coefficient model for electrolytes and compare them with the available experimental data.
The first step was to collect experimental data or correlations from the literature. IVC-SEP has a database of scientific articles from which the data was collected. After this first step the gathered data was used in a computer program that calculates the parameters according to the Extended UNIQUAC model. The programs that were used are ESTIM for the calculation of parameters and AQSOL for building phase diagrams. Finally, the results were analysed in the form of phase diagrams.
With the use of this program the experimental data was compared to the data obtain by the Extended UNIQUAC model.
The majority of the systems studied formed solid solutions. Since this model cannot account for this fact most of the systems were modelled considering a pure solid phase. The model was able to fit the experimental data quite well except for systems containing Zinc Chloride (ZnCl2).
Creation date: 2006-06-22
Update date: 2011-03-15