Databases compiled specifically for the requirements of the three research projects (ESTRAL-WEIMAR-SMILE) have been developed throughout the last 10 years. The most up-to-date database (resulting from the WEIMAR project) contains

(i) the thermodynamic data for the aqueous element species and for solid mineral phases as well as

(ii) the thermodynamic sorption data for the representative sorbates (pair of element and mineral).

Currently, only the extended Debye-Hückel approach as developed by Davies (1962) is implemented for ion-ion-interactions in aqueous solutions. This limits the applicability of the database to ionic strengths below 0.5 mol L^-1. The database is based on the NAGRA/PSI-TDB  complemented by values from ANDRA Thermodynamic database (THERMOCHIMIE) and from literature. Thermodynamic sorption data were derived from the Rossendorf Expert System for Surface and Sorption Thermodynamics (RES³T database) and missing data are determined by batch sorption experiments.

PHREEQC databases or PHREEQC input files used in this project can be obtained via personal contact.

References:

Davies, C. W, Ion Association, Butterworths, (1962), Washington