Publikationsrepositorium - Helmholtz-Zentrum Dresden-Rossendorf

For the modeling of different chemical aspects of a salt repository for nuclear waste, the Pitzer formalism is necessary. Therefore, a comprehensive database with the relevant aqueous and mineral species, the corresponding reaction constants and associated ion-ion interaction parameters are required.
A number of different Pitzer databases are available for, or even delivered with various geochemical speciation codes such as EQ3/6, PHREEQC, Geochemist’s Workbench® (GWB) or ChemApp. In this work we performed comparative calculations for well-defined chemical systems on the base of these Pitzer databases. In Addition, for a more comprehensive view experimentally measured values from the literature were included in the comparisons.