Frank Bok

Hi Brian, works great, thank you! Frank

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

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

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

Hi Brian, thank you for the answer. Are there future plans zu include a fugacity coefficient model? Best regards, Frank

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

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

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

Hi Brian, thank you for the information. Beside of the oscillation I get the invariant point. Best regards, Frank

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

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

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

Hi Brian et al., Thank you very much for fixing this bug! Actually we (the THEREDA database project, www.thereda.de) are working on our Pu/Th/Np(IV) Pitzer data release where these highly charged species are relevant. Best wishes! Frank

Hi Brian, thank you for your quick response and help. It seems our parameter file generator for the Debye-Huckel model is not working perfectly, which I had previously overlooked! Thanks again and best regards, Frank

Hello, I've created a minimal database with data for Na+, Cl- and some Europium(III) hydrolysis species. GWB (9.0.3) gives no errors when loading this database (Europium_test.dat). With this database I want to do a Eu speciation calculation as a function of pH (Eu-Hydrolysis.rea). But GWB allways stops with the message: Could you help me with this, please! Thanks and best regards, Frank

Hi Brian et al., I'm happy to hear that you will fix this problem within the next maintenance release because I got the same problem here with a database including e.g. (UO2)3(CO3)6<6-> species. Thanks! Frank

Hello GWB Builders, I have tried to repeat some benchmark calculations (mostly invariant points of 2 minerals) I had done with GWB 8 trouble-free. Some of these calculations won't run with GWB 9 although I've used the same database and input files. In some cases the calculation is running and running... (for hours if I don't kill the calculation). Others break up while solving the initial system. I have attached the input .rea files and the corresponding database. R-03_04_GWB.rea R-03_04_GWB.rea: break up while solving the initial system of second reaction step R-03_06_GWB.rea R-03_06_GWB.rea: endless iterations R-03_07_GBW.rea R-03_07_GWB.rea: completely ignores the last 2 lines in the input file (second reaction step) R-03_08_GWB.rea R-03_08_GWB.rea: break up while solving the initial system of second reaction step THEREDA_PIT_GWB_r03.dat THEREDA_PIT_GWB_r03.dat: the thermodynamic database Thanks for any hints! Sincerely, Frank postscript: I've checked these calculations on another PC with a fresh installed (virgin) GWB and was able to reproduce the problems with these calculations.

Ok, the little error was found and my file works again! But this leads me to the question: Do you have a "diagnostic tool" for thermo databases? GWB helps me fine with errors like mass or charge imbalances but other errors are hard to find (like this one in my file, it was an error within one number in a logK-grid). That would be very useful, even if the program would only print the line number of the error. Kind regards, Frank

Hello, Some months ago I have transformed the Yucca Mountain Pitzer File (Version 1) from EQ3/6 to GWB format manually. The so-created file has already worked and I have done some test calculations. However, now (and using GWB 9 meanwhile) React does not accept this file any more and stops with the not so informative message: "Exit: React stop: bad thermo database React is ending." I have already checked the file manually again but I can't find any wrong entries (but maybe I am blind after reading endless entries;-)). Do you have the opportunity to check the file for errors? For copyright reasons I don't want to post the file into the forum, maybe I can send you this per mail? Kind regards, Frank

Thanks a lot!!! Frank

Hello GWB user and programmer, I'm working on a thermodynamic reference database and a parser to generate thermo.dat-files out of our database. My question is, what is the "formula=" string within the minerals entries used for? E.g.: Cassiterite type= formula=SnO2 ... What does GWB with the information located there? Or is is just an additional information for the user? Many thanks! Frank Bok