Modifying the minteq database ?

[mcma]

hello GWB,

I know this lower temperature database was made available to GWB users by others. However, my interests lie more on the low temperature + organics realm, which makes me gravitate to this database often. I wonder if I can get some help on modifying it. 

(1) The minteq database does not include the Hydrogen gas. The heading of the database reads: "Visual Minteq does not include H2(g), thus the config->options->"water limits"  checkbox for GWB programs Act2 and Tact needs to be unchecked when using this dataset." This suggests there was a reason for the omision, but I was able to include the values from the Thermo database and the water limits are now represented in the plots when using ThermoMinteq as they are when working with the Thermo database. Why was this reaction omitted?

(2) I am also at a loss when considering adding an organic compound to the dataset (hydroquinone). I wonder if there are recommendations on where to start or if anyone around has done it.

Thanks - 

MCMA

[Jia Wang]

Hello,

The dataset "thermo_minteq.tdat" was converted from Minteq release version 2.4.  As the file stated, the H2(g) reaction was not included in the original Visual Minteq data file and therefore it is not available in the converted GWB dataset. You can verify this by reviewing the input data provided at the end of the tdat file (open in a text editor) or in the bibliography section of the Header pane. Note that the GWB does not maintain any datasets, please contact the original author of the dataset with any questions you have with regards to the reactions in the dataset.

I am not familiar with the chemistry of hydroquinone, but perhaps another user on the forum who may be more knowledgeable will be willing to reach out. For more information on how to add reactions to GWB datasets in general, please review the TEdit section in the GWB Essentials User Guide. You can also view examples of editing datasets with Tedit here. You can also view the dataset format in the GWB Reference Manual.

Best regards,
Jia Wang
Aqueous Solutions

 

[mcma]

Thank you Jia,

As I mentioned (and quoted) in the original post, H2(g) was indeed not included by Dr. Gustafsson on the converted-to-GWB version of the Minteq dataset, and I wonder why. It is possible to add it and successfully have ACT2 represent the water stability space, so the omission is unclear to me. I have not been able to reach him.

I hope someone else may chime in on adding hydroquinone! I have been only looking at the databases themselves, which provides a lot of information already, but I will check the user guide on this.

Many thanks,

MC