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Geochemist's Workbench Support Forum

Frank Bok

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  • Website URL
    http://www.thereda.de www.hzdr.de/res3t

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  • Location
    Helmholtz-Zentrum Dresden-Rossendorf
  • Interests
    high salinar solution modelling
    sorption (SCM)
    providing thermodynamic data:
    http://www.thereda.de
    and sorption data:
    http://www.hzdr.de/res3t

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  1. Dear Jia, thanks for your help! The problem was within the environment variables. Since my companies computers are not maintained by the user but by the administration team, the environment variables were set to the admin account (and were labeled GWB instead of GWB_BIN_PATH). After setting this into the systemwide environment variables, it now works again. Many many thanks and best regards, Frank
  2. Dear Jia, I did as recommended in the GWB-Pyhton support page and re-run the installer. I also checked the system environment variables, the settings there are ok. But the problem remains, somethin is wrong with the loading of the GWBplugin: I also tried to give Python the path directly via: sys.path.append("c:/program files/gwb/src") Same effect. I will try it on my second device this afternoon. Thanks and best regards, Frank
  3. Dear Jia, many thanks for these hints, I will try them and hopefully can bring my scripts back to life. Thanks and best regards, Frank
  4. Dear GWB team, In the past I have used the GWBplugin in Python using this synthax in my Python scripts: import GWBplugin # class from GWBplugin import * # Call GWB myGWB = GWBplugin() print ("Hello") This now (even in my old unchanged examples) brings the error message: Adding the full path does not work and brings: What can I do here (I am far away from beeing an Python expert), so any help is highly appreciated! Many thanks in advance and best regards, Frank
  5. Dear Jia, Thank you for explaining this phenomenon, which was unusual to me! Best wishes, Frank
  6. Hello Jia, thanks for explaining me where I am wrong! I am looking forward for the Kinetic workshop. I have reduced my calculation by precalculating the rate constant in Excel and directly adding the rate constant for Fe(OH)3(ppd) in the input file. Even then, at lower temperatures and lower rate constants (K = 2.0875E-8 mol/cm s @ T = 20 °C vs. K = 8.4319E-9 mol/cm s @ T = 10 °C) the reaction is calculated to be faster at lower temperatures. This should not be the case?! Many thanks, Frank Pyrite-oxidation_10C.rea Pyrite-oxidation_20C.rea
  7. Dear Jia, many thanks for the helpful information. I managed to include the rate law via a .bas file. So I am even more curios on the kinetic woekshop in June! Many thanks and best regards, Frank
  8. Dear Jia, dear Brian, my knowledge in kinetic modelling is still limited. So maybe this is a trivial question but I cannot solve it on my own: I want to model the (calcite buffered) pyrite oxidation with ferrihydrite precipitation including the dissolution kinetics of ferrihydrite and the following formation of goethite. My colleaques have come up with the function for the kinetic rate constant of the form log10(k) = a·T + b·pH² + c·pH + d with T is the temperature in °C. Can you help me setting up this equation in React?! Attached is my current status of the calculation, the kinetics data inside are only dummy data to make the script executable so far. Many thanks in advance and best regards, Frank Pyrite-oxidation.rea
  9. Hello Jia, thank you for the information. Actually, yesterday afternoon my copy of GWB allready did its update. Many thanks and best regards, Frank
  10. Hello Jia, thanks for the update! Your installer works fine on my PC, no issues here. Concerning TEdit, I tried the PHREEQC file from the initial post again. The importer now includes all triple interactions. Thank you very much and best regards, Frank
  11. Hello Jia, many thanks, please keep me up to date. I need eta and mu interactions in my dataset. Best regards, Frank
  12. Dear GWB team, I tried TEdit zu transform a PHREEQC database into GWB format (both attached). From the PITZER block in the PHREEQC, the ETA (NCC / NAA combinations) as well as from the MU (NN'C / NN'A) interaction parameter have not been imported. Specifically, I am referring to these entries from the PHREEQC file: -ETA O2 Cl- SO4-2 -0.01709 0 0 0 0 0 O2 Na+ Mg+2 -0.01445 0 0 0 0 0 -MU O2 H+ H3PO4 -0.1637 0 0 0 0 0 Does GWB not handle these kind of (rare) interactions? Or did I something wrong? Many thanks and best wishes, Frank P.S.: Sorry for the incomlete translation! PHRQ.dat PHRQ.tdat
  13. Dear Jia, many thanks for this helpful tip! Best regards, Frank
  14. Hello Jia, thanks for your answer. Actually I want to model the retardation of ions in a natural soil sample where I know the mineral composition: Quartz (76.0%), Albite (5,7%), Orthoclase (3,4%), Microcline (6,6%), Illite (2,6%), Kaolinite (2,6%), Montmorillonite (3,1%). With your help I managed to include them all into a calculation at the same time using kinetics. I also created an surface complexation modelling dataset using an bottom-up approach. But wand to include ion-exchange for several minerals - at least Montmorillonite, Illite and Kaolinite - because Ion-Exchange is a major contribution process on retadration. So my problem is to include mineral specific Ion-exchange data and I am looking for a way to simultaniously include Ion-exchange data for Montmorillonite, Illite and Kaolinite. Is this somehow possible? I just wonder if this could be realized by having different exchange-sites (>X:Na, >Y:Na, >Z:Na)? But then the exchange capacity is not mineral-specific. Many thanks and best regards, Frank
  15. Hello, I would like to model a scenarion involving several minerals that are capable of cation exchange (Montmorillonite, Illite, Smectite, ...). I also collected some mineral-specific exchange parameters and want to set up a Ion-Exchange surface file (*.sdat). Is there a way to connect the different exchange reactions and their coefficients to the corresponding minerals? For surface complexation modelling data, this can be done quit nicely in one single file by defining different minerals with their surface groups. But for Ion-Exchange reactions I haven't found a solution. Any help is highly appiciated! Many thanks in advance and all the best! Frank
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