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Thermoddem releases


Thermoddem release 2017-03-15


The period 2014-2016 gave the opportunity for further developments of Thermoddem.


Concerning new elements, two major additions have been realized:
- a selection for thallium (Transmob project, BRGM intern funding)
- a selection for copper (Biomore project, E.U. funding).


Mineral families groups have been re-assessed for sake of simplicity.


Re-assessment of the properties of Microcline, Albite, Anorthite, Prehnite, Zoisite, Clinozoisite and Epidote (Thanks to N. Spycher LBNL) and F/CO3 apatites (thank to David Shafer, UWA University, Australia).
Estimation of S° and Cp for aqueous complexes using the isocoulombic method, to complete the thermodynamic datasets in the SiO2-Al2O3-Fe2O3-FeO-CaO-Na2O-K2O-MgO-CO2-S-Cl-H2O chemical system.


A surface complexation dataset is now provided.



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Thermoddem release 2014-12-18


Re-assessement of the thermodynamic properties of the minerals: The re-assessement concerns the clay minerals, based on the work published by Blanc et al. (2015).
Selection of thermodynamic properties For Ni- and Hg-bearing compounds.
Code formats: For the ToughReact format, bugs are fixed concerning the a0 hydrated radius coefficient, based on N. Spycher (LBNL) assessment.
Other options:
 - Kinetics rate laws are proposed for the formats PhreeqC, Crunch and ToughReact (Marty et al., 2015)
 - Exchange reaction model for PhreeqC (Tournassat et al., 2007)
New web site design:
A new design is now proposed with an effort to ease the consultancy. Login options have been discarded. The new interface will also provide the webmasters to implement new contents more easily. These new possibilities will be tested during year 2015.


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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.


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Thermoddem release 2009-08-20


The database is updated with a complete review concerning the elements: Cr, Co, Sr and Fe.
The update also concerns clay minerals (both hydrated and anhydrous), zeolites and minerals related to cement materials.
Among the new or recently reviewed minerals in the database, we have included vivianite, fluorite, imogolite. Data concerning silica complexes have been reconsidered with respect to high strength ionic solutions.
Several bugs have been fixed concerning namely the PHREEQC header and inconsistencies in element masses. Supernumerary aqueous complexes have been removed.
Mineralogical comments relating to genesis conditions have been reviewed; the task is still going on.


 



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