Thermodynamic data

Aqueous species and solid phases

Within all three research projects thermodynamic data was collected from internationally referenced data bases. Primarily, the PSI/NAGRA Chemical Thermodynamic Data Base Version 12/07 (PSI/NAGRA TDB 12/07) formatted for PHREEQC (Thoenen et al. 2014) is the basis for thermodynamic calculations (thermodynamic data for aqueous species and mineral phases). Missing data were derived from other internationally acknowledged data bases such as respective NEA TDB volumes. A further source of data was THEREDA that offers a valuable overview of referenced thermodynamic data especially for highly saline waters.

 

Surface complexation

To establish a respective thermodynamic sorption data base for surface complexation reactions most values were derived from RES³T (Rossendorf Expert System for Surface and Sorption Thermodynamics). Furthermore, missing data is generated independently via extensive laboratory experiments. Further information can be obtained here.

 

 

References:

Hummel, W., Berner, U., Curti, E., Perason, F.J., Thoenen, T., Nagra/PSI Chemical Thermodynamic Data Base 01/01, (ed.) Universal Publishers/uPublish.com, Parkland, Florida (2002).

Parkhurst, D.L., and Appelo, C.A.J., User’s guide to PHREEQC (Version 2) - A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations: U.S. Geological Survey Water-Resources Investigations Report 99-4259,  312 p., (1999).

Logos were obtained from the website of the respective institutions:
www.thereda.de, www.oecd-nea.org, www.psi.ch, www.iupac.org/namespaces/ThermoML