[OLD] SUPCRT to GWB database conversion

[webmaster]

From: James Cleverley

Subject: SUPCRT to GWB database conversion

I am looking for a method of automatically converting supcrt output - set up to give the standard GWB log K grid - into a GWB type input file. All of the information required by GWB is in the supcrt file and I guess the main part of any conversion would be simple text reformatting. Does anyone know of or have a script that they have used to do this?? Why bother with an automated approach?? Well two reasons:

1) This would allow the fast creation of datasets at P-T conditions outside the scope of Psat and 25-300C, and

2) When updating the datasets with new data for species it is not only time consuming to re-enter a large amount data by hand but also there maybe cases where the phase you are updating is used in the reaction of other species or minerals else where. Hence any log K values using that species will differ.

If no one knows of anything I can see I will have to dust off my Fortran or C books, but any help with any issue such as this or conversion between EQ3/6 and GWB would be a great help not only to us but also to everyone.

[Brian Farrell]

For anyone who comes across this old post, several solutions for generating GWB datasets from SUPCRT or similar repositories have been published over the years and are linked to from the bottom of https://www.gwb.com/thermo.php.

As for conversion from EQ3/6, in GWB 2023 the TEdit app can be used to import any EQ3/6 dataset to GWB format. And conversely, GWB datasets using the b-dot and h-m-w models can be exported to EQ3/6 format. For more information, please see 9.3.2 Importing EQ3/6 datasets and 9.3.3 Exporting EQ3/6 datasets in the GWB Essentials Guide.

Regards,

Brian Farrell
Aqueous Solutions