THEREDA – Thermodynamic Reference Database


THEREDA – Thermodynamic Reference Database

Moog, H. C.; Bok, F.

THEREDA was founded by five institutions in Germany and Switzerland. Our main objectives are

  • To ensure that equilibrium calculations for nuclear disposal issues are consistent among different institutions
  • To save basic thermodynamic data in a way which renders them usable on a long term
  • To have a technical platform which facilitates the decentralized editing of data
  • To provide users with ready-to-use parameter files for the most widely used geochemical codes
  • To make sure that each datum can be traced back to its original source
  • To classify the entered day in order to inform the user about the quality of the data and hence his calculations
Following these objectives THEREDA has evolved into a web-based platform for a common thermodynamic database.
The main focus lies on providing a database for high-saline systems. However, some efforts have been made to design THEREDA as flexible as possible for future demands, as necessity arises, namely: other models for the aqueous solution, non ideal gas and solid phases, etc.
Backbone of the whole database is a Pitzer-consistent set of phase constituents along with equilibrium constants and Pitzer coefficients for the basic hexary system Na-K-Mg-Ca-Cl-SO4-H2O. The set is at present being extended to be valid for temperatures between 120 and 200°C, depending on the particular system. At the same time data are added to extend the database for polythermal, in parts even polybaric equilibria with HCO3-/CO2(g).
Consistently to the above mentioned backbone, other joint members of THEREDA collaborate to extend the database for actinides, activation- and fission products, and heavy metals.
Another string of endeavour is targeted towards geothermal applications.
The THEREDA team welcomes colleagues from other database projects to discuss or collaborate on specific subjects of common interest.

Keywords: THEREDA; Thermodynamic Reference Database; Pitzer; geochemical modelling; databases

  • Lecture (Conference)
    Goldschmidt2013, 25.-30.08.2013, Florence, Italy
  • Open Access Logo Abstract in refereed journal
    Mineralogical Magazine 77(2013)5, 1783-1783
    Online First (2013) DOI: 10.1180/minmag.2013.077.5.13

Permalink: https://www.hzdr.de/publications/Publ-19035
Publ.-Id: 19035