Thermoddem release 2012-01-20


Rewriting of the dissolution/precipitation reactions for minerals bearing redox elements.
Consistency between solid (or gaseous) and aqueous redox speciation has been verified. For instance, an Fe(3)-bearing mineral is equilibrated with an Fe(3)-bearing aqueous species (same oxidation number).
Phase transition management.
Bugs have been fixed for the calculation (extrapolation) at 25°C of thermodynamic properties of higher-temperature minerals. For instance, the sulfur polymorph series can be reproduced satisfactorily.
Bugs have been fixed for the LogK / ΔG conversion
Only a few aqueous species are concerned, mainly those containing cadmium.
Selection of thermodynamic properties.
For arsenic-bearing compounds.
Updating of thermodynamic properties for clay minerals and some zeolites.
Updating of geological information for solid phases: Information related to mineralogical contexts has been updated for about 60% of the minerals tabulated in the database.
Crunch and Chess formats are available, Eq3/6 format is abandoned.
Activity coefficients:
 - For any format of the database, the Davies activity model can be requested.
 - Debye-Hückel coefficients, A(T) and B(T), as well as the a0 parameter have been revised and homogenized for each format.

Dernière mise à jour le 15.12.2017