Carol M. Jantzen

Hi Jia - Thanks for all your help. I saw that overlap with chabazite but I checked and the thermodynamic coefficients were different. May be a slightly different composition. So I left that overlap in the merged dataset. As you know there are Ca and Na rich chabazites and anything in-between. I have been using the merged dataset and it is great. Just what I needed !! Carol

Hi, it's Carol again... This morning I reran my solution that I had run previously in REACT, I will call it CF for now, with my newly converted JANT-ZEO-CEMDATA that is now in GWB format. AND I ran the exact same CF solution using Aqueous Solutions version of CEMDATA18. And I got the same answers (not different answers as I said in the last post). I must have done something wrong late yesterday afternoon. None-the-less, could you check my txt datafile that I posted yesterday. Thanks.

OK - I did as you suggested. I took the Phreeqc version of CEMDATA18 on the EMPA website and merged it with the ZEO20 Phreeqc version of the zeolite database on the EMPA website and removed one of the 4 zeolite entries that overlapped in those 2 databases. Then I ported the file which I called JANT-ZEO-CEM.dat into TEdit and it converted it to a GWB file. I did not convert each polynomial for the log K expression manually as I "assumed" that TEdit would do that. Perhaps I am wrong and you need to tell me if I have to manually convert each expression and retype it in the polynomial expression coefficients. I attach the JANT-ZEO-CEM.dat file that I created for your scrutiny to tell me what I may have done wrong. TEdit converted JANT-ZEO-CEM.dat to a GWB format successfully. But when I ran a solution that I had run previously in REACT using the CEMDATA18 for GWB that is available on your website, I got a much different answer. The 2 most saturated phases were the same but the rest were not. I am assuming that I have done something wrong but the conversion from TEdit appears to work..the phases produced with JANT-ZEO-CEM.dat are actually phases that may form. Please advise...I have tried and I am a newbie at this modeling although a 50+ year geochemist. JANT-ZEO-CEMDATA-Phreeqc.txt

OK - sorry I asked again...I just saw that you answered that above.

Yes, that helped a lot. In the meantime, I did a comparison of the zeolites contained in Thermo.dat, CEMDATA.dat, YMP.dat against the zeolites in ZEO20. Most of the same zeolites are contained in CEMDATA and YMP that are in ZEO20. There are 22 zeolites in ZEO20 and 4 overlap with the zeolite data in CEMDATA. Is there a way that I can import the "extra" 18 zeolites into CEMDATA or do I have to do the conversion that you suggest above in TEdit and then merge CEMDATA and ZEO20. Just looking for ways to have all the zeolite data in one place instead of having to run different databases. Thanks for all your help.

And do you know what this extra c= is under HEU(Ca)-1 ? I am presuming it is the chemical equation and they are just using c to represent HEU(Ca)???? HEU(Ca)-1 ç = 2.14AlO2- + 1.07Ca+2 + 6.86SiO2 + 4.4H2O -Vm 317.88

This section in quotes is the part that I am having problems understanding... "The header section of thermo_CEMDATA.tdat shows the equations used to converted from coefficients A1-A6 (from PhreeqC's polynomial) to coefficients a-f used in GWB. For more information on how GWB datasets are formatted, please refer to section 3. Thermo datasets in the GWB Reference Manual." Sorry, I am trying to figure this out this AM.

The zeolite20 database (attached) is free on the EMPA website. It says it is in Phreeqc format but it is Phreeqc for the EMPA software known as GEMS. The coefficients for each zeolite are the coefficients for the equation log K = a + b*(Tk-Tr) + c*(Tk^2-Tr^2)* + d*(1/Tk - 1/Tr) + e*(1/Tk^2 - 1/Tr^2) + f*ln(Tk/Tr). I noted that CEMDATA from the EMPA website was converted to GWB format using TEdit in GWB Release 15. I tried using TEdit and since this is a notepad text version of the database, TEdit does not recognize it as an acceptable database. And, I am at a loss as to how to convert the above equation into the GWB Log K polynomial temperature coefficients even though there is a tutorial in the comments in the CEMDATA GWB database. Since, this ZEO20 database would be useful for the entire geochemical community, can Aqueous Solutions convert this database and post it on your website. It only contains 20-25 zeolites, so it is not a large database However, for your consideration, there is a new ZEO19 database (I attach the reference) that is quite extensive. I have not found any electronic files associated with it and I was told by one of the co-authors that it runs only on the GEMS software. Zeolite-Na-Ca-Phreeqc version.txt 2020_Zhen-Wu et al_Nature_MatDegradation.pdf