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Geochemist's Workbench Support Forum

Frank Bok

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About Frank Bok

  • Rank
    Member

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

Profile Information

  • Gender
    Male
  • 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
  1. Hi Brian, thank you for the information. Acutally I wanted to use the activity model "phreeqc" so this is one of the reasons I got in this trouble. I should more often remember to "RTFM"... ;-) Thank you and best wishes! Frank
  2. Hello, I have prepared a database (attached) and both TEdit and React are loading the file without any warning. But even the simplest calculations fail and give an error message like this: Is there a way to locate the error to make it work? Thank you in advance and best regards, Frank thermo_test.tdat Test.rea
  3. Hi Brian et al. I would like to learn using the new Phase2 program and to do so, I started with something simple: the Eh-pH diagram of Uranium using thermo.tdat. With Act2 this works over the whole range (pH = 0 to 14, Eh = -0.9 to 1.25 V). Trying to do the same with Phase2, I run into several problems: If I try the whole pH range (starting at pH = 0), the initial system cannot be solved: Newton-Raphson did not converge after 999 iterations, maximum residual = 5.42e-15, Xi = 0.0000 Largest residual(s): Resid Resid/Totmol Cbasis --------------------------------------------------------- Na+ 3.338e-05 5.422e-15 7.396e+05 --------------------------------------------------------- Reducing the pH range to 4-10 and deactivating charge balancing, the diagram can be calculated. But: The resulting diagrams of Act2 and Phase2 does not match. If I try to go higher, either GWB runs with full CPU workload and does not respond (Windows then kills the program if I try to close it) or produces an incorrect *.p2p file. Can you give me a hint how to correctly use Phase2?! Thank you in advance and best regards, Frank Phase2-Test.ac2 Act2_output.txt Phase2-Test_error.ph2 Phase2-Test.ph2 p2plot_conf.p2c
  4. Hi Brian, works great, thank you! Frank
  5. Hello! I try to model the alteration of Ferrihydrite to Goethite (including it's effect on sorption). I have suppressed all Fe minerals beside Fe(OH)3(ppd) and Goethite. Since Goethite has a much lower solubility, GWB uses Goethite as stable mineral phase and instantantiosly forms Goethite from all the Fe(OH)3(ppd) I give into the system. My only idea is to remove all the Fe(OH)3(ppd) first from the system and then add the same molar amount of Goethite. But this is somehow inelegant. I also found some kinetic data on the Ferrihydrite-to-Goethite alteration, that I would like to use (http://pubs.acs.org/doi/pdf/10.1021/ie010931z). My question is: Is there a way to handle two mineral phases with the same basis species / redox species (in this case Fe+++) in coexistence? Thank you in advance! Frank
  6. Frank Bok

    Scatter data from ASCII file

    Dear Melika, thank you forthe quick answer. With your help I got the points into Gtplot. The main problem was that I am not using the MS Windows Editor but another ASCII editor. And the Windows editor handles columns a little bit different than Notepad++. Again thank you and best regards, Frank
  7. Hello, I have done a small sorption modelling (works fine) and I wanted to add some experimental points to the graphic output using the File > Open > Scatter data. I have my data points (ok, not my data points but from a paper) as ASCII file (tab seperated values, BB93.txt), but no points were displayed. Is there a way to import ASCII files as scatter data or do I have to create an .gss file? Thank you! FeOH_Np.sdat Np-Sorption.rea BB93.txt
  8. Frank Bok

    Gas solubility at high pressure

    Hi Brian, thank you for the answer. Are there future plans zu include a fugacity coefficient model? Best regards, Frank
  9. Hi, I plan to create a dataset for the calculation of Hydrogen solubility in water and brines at elevated temperature (0-100°C) and pressure (≤ 50 bar). So my question is: How is the pressure dependecy of gases implemented in GWB? I know that PHREEQC calculates the fugacity coefficient with the Peng-Robinson equation of state and I would like to know whether GWB uses the same model or another. And if there is a model for the pressure dependecy implemented, where can I enter the corresponding parameters for a new gas? Thanks in advance! Frank
  10. Frank Bok

    Eh-pH diagram with 2 complexing species

    Hi Brian, thank you for the comment. Actually I have created a model using React and it works fine. I just wanted to create a "nice picture" with Act2. Regards, Frank
  11. Hello, I try to ceate a Eh-pH diagram for neptunium in the presence of the mineral siderite (and vice versa the diagram if iron in presence of neptunium). Both cations should be able to form complexes with carbonate - and such complexes are within the thermo.dat. But I can't get Act2 (Version 10.0.4) to manage both carbonate complexations. I attached and example and the carbonato-complexes of neptunium are not taken into account allthough they should be formed as dominant species in the alkaline range then carbonate is present. Is there a way to inlcude both complexations? Thanks in advance! Frank Demo.ac2
  12. Frank Bok

    Invariant point calculation failes

    Hi Brian, thank you for the information. Beside of the oscillation I get the invariant point. Best regards, Frank
  13. Hi folks, I've tried to model some invariant point in salt solutions and sometimes the workbench doesn't converge at the invariant point but swaps back and forth between the two mineral phases. Then it ends with messages like: I have attached a .rea example file, the output and a graphic. Maybe you can give me a hint?! Best regards, Frank Invariant_point.rea React_output.txt
  14. Frank Bok

    User-defined output files

    Hi Brian, thank you for the hint with the Control Scripts, I guess Tcl will do the job. There is another thing, I would like to ask: Is there a way to remote-handle React without opening the React main window? I have coupled React to another command-line program that triggers multiple runs of React by using the command: "react.exe -i ./FilenameXYZ.rea" On each run, the React-Window opens and closes. This is not really a problem, it's just a little annoying to permanently click back to another programs window (e.g. Word), when React opens. Thank you and best regards, Frank
  15. Hi, is there a way to automatically generate user-defined ASCII output files? I'm doing a large number of surface complexation modelling calculations (50-200 calculations each 'react' run). For further data processing I'm interested in an user-defined output file like the ones that can be exported with qtplot by manually exporting the plot via 'File' > 'Save Image' and choosing 'Spreadsheet File (Tab delimited)(*.txt)'. But doing this manually for hundreds and hundreds of calculations is not really a quick solution ;-) Is there a way to give qtplot the command line option to export such a ASCII-file? I also tried to use the 'React' commands "report" or "grep" but haven't found a way to export those screen results to a file. Thank you and best regards, Frank
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