- Darío Pérezmail
The accuracy of a modelling output is frequently linked to the quality and completeness of the thermodynamic database (TDB) which is used in the calculations. Because of this, the development of robust, exhaust, auto consistent and traceable databases is crucial when trying to improve the goodness of the numeric modelling with associated thermodynamic calculations.
ThermoChimie database was initially envisaged to be applied on the modelling related to the safety assessment of radioactive waste repositories. The requirements demanded in this type of calculations in terms of exhaustivity, consistency, compatibility and traceability are very strict. This, together with the difficulties on handling the huge amount of information contained in the database (more than 2300 aqueous species and solid compounds are included in the database), make the management of ThermoChimie a complex and time-consuming task.
To overcome this situation, Amphos 21 has developed a tailor-made software, the XCheck tool, intended to facilitate the robustness of the database administration procedures. The XCheck tool facilitates the edition of the information in the database, automatically performs internal calculations to guarantee consistency, extracts the thermodynamic data into different formats compatible with geochemical codes, and keeps an automatic record of the changes and modifications.
XCheck Tool full version is now available only for the ThermoChimie management team. With the aim of improving the usability and consultative experience of ThermoChimie, a free user version of the tool will soon be released. The XCheck Tool user version will allow the modellers to query the different parameters included in the database using different filtering capabilities and to export this information to better analyse the results obtained in the modelling applications.
The main capabilities and functionalities of the XCheck tool have been recently presented in the virtual Goldschmidt Conference. Please stay tuned to the website http://www.thermochimie-tdb.com/ or contact firstname.lastname@example.org for additional information.