Differences in database formats

[Evgeniy]

Hi there,

 

We at Geoscience Australia are ready to migrate from version 8 to version 10. I note that now the database format is somewhat different, though (?)backwards compatible; some of the third-party data providers suppply data in new format only (e.g., THEREDA).

 

Where can I find the summary of these database format(s) changes?

 

Thanks! Best regards,

 

Evgeniy

Evgeniy Bastrakov

Geoscience Australia

[Brian Farrell]

Hi Evgeniy,

 

In GWB9, the temperature polynomial for virial coefficients in the H-M-W model was extended to include an additional term. This change enabled the GWB programs to accept datasets produced by THEREDA. Compare the GWB Reference Manual for release 8 with releases 9 and 10. Go to the Thermo Datasets Appendix and look for the Virial coefficients section.

 

In GWB10, new formats were established for the thermo (oct13) and surface (jan14) datasets. The new thermo format replaces four data tables (Eh, solubilities of O2(g), H2(g), and N2(g)) with a reaction for take-up of the free electron. It allows specification of either O2(aq) or H2(aq) as the redox pivot (previously only O2(aq) was allowed). It also allows redox coupling reactions to be written in terms of the dissolved or gaseous form of the redox pivot or as half-cell reactions.

 

The new surface dataset format includes a single line identifying a thermo dataset from which species should be drawn to construct reactions when using the TEdit thermo and surface dataset editor. I believe there is also an extra "-end-" after the preamble in new surface datasets.

 

You can find more information in the latest version of the GWB Reference Manual in the Thermo Datasets Appendix:

 

A.1.4: redox pivots

A.1.5: redox coupling reactions

A.1.7: electron reaction

A.1.12 Legacy formats

 

The GWB Essentials Guide contains a description of the new TEdit thermo data editor (section 9), including a description of dataset formats (9.1.4).

 

Hope this helps,

 

Brian Farrell

Aqueous Solutions