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Modifying the thermo.dat database- video step by step


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Hi Michael,

 

I made this video a while back to show how you can use Rxn and Notepad to copy an entry from an existing thermo dataset to another. Here's another video showing how to rebalance a reaction from the literature before adding it to a dataset.

 

Since that time we've released GWB10 which includes the TEdit thermo data editor. Now you can very easily copy and paste (or drag and drop entries if you update to 10.0.2) from one dataset to another. Or, you can add an entirely new entry to a thermo dataset in terms of an arbitrary set of species, and TEdit will automatically rebalance the reaction (and recalculate log Ks) in terms of the basis species for that thermo dataset. At the bottom of our Tutorials page you'll find some slideshows illustrating how to use TEdit. It's really much faster and less prone to error. I'll try to get some videos posted soon.

 

Cheers,

 

Brian Farrell

Aqueous Solutions LLC

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Brian,

 

Thanks for the reply. The new interface looks great, and I look forward to using it. I added the old fashioned way a couple months back...

 

As a follow up, I'd like to ask two things:

 

When adding mineral phases to the database, is it critical to then adjust the mineral phase total in the header section for each addition? e.g. 624 to start, 625 for one addition. Is this total something GWB/SpecE8 ignores during operations?

 

On Slide 10 of the tutorial, a box denotes that info located in this section is optional. Is it pointing only to the mineral "type" entry? Or are molar volume and mole weight also optional for a given entry? (In double checking one of my entries, I noticed my m.w. was off by a few hundredths g)

 

Best,

 

Michael

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Michael,

 

I think it was important to update the count in older versions of the code, but not so much anymore. TEdit does this for you, btw.

 

Molar weight is a required entry. If you enter any number, however, TEdit will check this against the mass required to balance the species in the mineral's reaction and lets you use the calculated value.The molar volume is not required, but if you enter a value the program will be able to determine the volume of that mineral in your system. This may be useful, for example, if you're interested in how porosity changes as minerals precipitate and dissolve. If you have density and molecular weight then you can calculate this value. The formula and type are not required.

 

Regards,

Brian

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