Oleh Weres

I also have thiosulfate, trithionate, etc., in my data base, but they don't show up, even though they remain couple to and through sulfate.

I am using a data base which contains H2S and sulfite as redox species, both tied to sulfate as a basis species. How do I model in REACT the reaction of H2S with sulfite ? I need to decouple them from sulfate in order to be able to enter them, but then they won't react !

I ended up doing exactly what "superflyben" recommended: Start with speq06.dat and add whatever else you may need to it. speq06.dat is basically slop98.dat translated into LLNL naming conventions (to make it compatible with the data files provided with GWB) plus a few things added. The later slop editions mostly added organic species and complexes, which you could copy and add to speq06.dat. You would also need to add them to your source GWB data base. Benjamin Tutolo was kind enough to send me a copy of DBCreate and the necessary batch file in versions modified to run under Windows. It is a tricky program very sensitive to PRECISE format of the input files, but I did manage to get it to run more-or-less reliably without digging into the source code (which I do not even have). Hope this helps. -- Oleh

Hello Benjamin, I contacted your co-author XZ Kong, and he was kind enough to send me the MacIntosh version of DBCreate. With some considerable effort (including buying an old Mac on eBay and translating the bulk of slop07.dat to use GWB naming and orthographic conventions) I got DBCreate to work -- sort of. It runs and generates a new GWB data base, but the new base is identical to the one input. Using a different .con file makes no difference. There is another post on the Forum from someone saying that you were kind enough to provide a version of DBCreate which works correctly. Would you be so kind to provide me a copy ? Most of my computers run Windows 7 Pro, 64 bit, but I also have a Mac (bought for this very purpose). So, a 64 bit Windows version ideal, or a Mac version acceptable. Thank you in advance, Oleh Weres Reno

Can a different set of 8 basis temperatures be used when creating a new database for GWB (using DBCreate) ? Must it be just 8 Ts or can a greater number be used ?

Forgot to mention: Using GWB Standard 9.0.9 build 6116 64-bit. Sorry 'bout that !

Modeling a geothermal brine. CO2 in solution changes hugely when steam is separated. Calculated fugacity of CO2 using another program, entered fco2 value into React. Resulting output file is attached, mt43_03.txt, with the corresponding .rea file copied into it between the lines of **********. Took calculated concentration of CO2 in solution (including HCO3-) as reported in "Original basis - HCO3- " and "Elemental composition - Carbon" and replaced fco2 with that amount of CO2(aq). (Bicarbonate not specified as a separate species; pH is controlled by specifying OH- which represents total alkalinity of the brine.) This calculation gave a much higher pH value, even through Original basis and Elemental composition values are the same. Attached file is mt43_03c.txt Only red flag I see is a negative value for "Original basis - H+" in the latter calculation. This looks like a NASTY error in React. Is there a patch or easy work-around ? I have had similar problems using specifying values of fugacity of H2S. mt43_03.txt mt43_03c.txt

A version of thermo.dat based on slop07.dat (maintained by the Geopig group at Arizona State U) and generated using SUPCRT would be very useful, because thermo.dat is woefully outdated, while thermo.com.V8.R6+.dat is internally inconsistent and in other respects buggy. Consistency in using the same old thermo.com is nice, but better quality, internally consistent data should trump we've-been-doing-it-this-way-since-GWB-1.0. slop07.dat represents properties of individual species rather than reactions. Thus, a dataset generated using slop07.dat + SUPCRT would be internally consistent and, of course, Geopig is a highly reliable source. Yes, I know that I could license DBCreate and do it myself, but a thousand bucks for a program that I would use once or twice seems a bit pricey. If Aqueous Solutions were to license DBCreate and generate a data base from slop07.dat, I would happily pay $100 for a copy and I am sure many other GWB users would as well. Meanwhile, recommended links on the support page to database projects in Japan and France no longer work.

Problem solved; it was due to bad data for "Iron" as mineral in the database, NOT due to addition of Glycolate.

I am trying to model corrosion of steel in contact with geothermal brine, but GW9/REACT won't let me swap elemental Fe for Fe++2; Fe(0) doesn't appear on the menu of iron minerals available to swap. This is an important issue to resolve, because it will make GWB a useful tool for corrosion research.

When I was using GW7 Standard I added glycolate as a basis species and glycolic acid as a derived species to THERMO and it worked fine. I was careful to change the number of species in both places. Using the same modified data base with GW9 Standard gives weird results: Elemental Fe precipitates from geothermal brine. So now I am using the original THERMO modified only by substituting in correct values for solubility of amorphous silica and quartz, and GW9 works fine again. ?????