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Jia Wang

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Jia Wang last won the day on November 19 2020

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  1. Hi Wei, Just to add a little bit more detail with regards to option reading in files to React. You can also use a simple text editor (e.g. Notepad) to prepare scripts for React. You would simply need to save the text file with a .rea extension and read it into React. Within a script for React, you can also include control statements (see Control Script chapter in the Reference Manual) for additional options to report results from React. An example using a control script to to add the results of GWB calculations to a spreadsheet containing multiple chemical analysis is provided in the Cont
  2. Hello Wei, The Command pane in the React graphical user interface is used for entering commands to configure the current React instance. You can configure your React instance faster in the Command pane than clicking through various buttons on the interface. With the description you provided above, I think what you would want to use is probably the Plug-in feature. With the Plug-in feature, you can set up a script in a programming language of your choice and then call React to solve the problem and report the results. If you would like to use Python for this, you can get started by following
  3. Hello Denis, The remote control feature is now a legacy feature that is replaced by the Plugin feature. If you would like to pursue this route, I would recommend using the Plugin feature instead of Remote Control. On the other hand, if you or your colleague is planning to do a little programming, I think you might have better luck with what you're doing using a compiled rate law instead. The advantage to using this method is that you can call information from specific vectors that are available in the data structure stored in the program run that is not available in a norma
  4. Hello Antonio, Thank you for notifying us of this issue. We have corrected the issue now and you should be able to activate the software with your Community license. Best regards, Jia Wang
  5. Dear GWB users, We are pleased to introduce GWB Community Edition, the free toolset for aqueous chemists! Featuring speciation, surface complexation, activity diagrams, a thermo data editor, water chemistry plots and a spreadsheet, GWB Community Edition makes quick work of tasks small and large. Download Community Edition today and join the GWB Community! Best regards, Team GWB P.S. Take advantage of our online support resources and help keep GWB Community free!
  6. Hello John, The default thermodynamic database used in The GWB is thermo.tdat, a compilation of thermo data from the Lawrence Livermore National Laboratory. There are many other databases included with the GWB installation. You can find all of them in the Gtdata subfolder where you installed The GWB on your machine. One that you might be particularly interested in for your work is thermo.com.V8.R6+. This dataset is an expanded variant of thermo.tdat, containing many organic species and radionuclides. The Cu2+ species is included as a basis species in this dataset. You can also add entries
  7. Hello Karmina, I think the issue here is the dxplot parameter. The dxplot command sets the interval in reaction progress printed out to your plot. The default value in React is set at 0.005 which results in printing out a total of 200 steps. You can decrease the interval value to print out more steps. If you want to print out every iteration to the plot, then you can adjust this value to 0. For more information, please refer to section 2.7 Settable variables in the Reaction Modeling User Guide. Hope this helps, Jia Wang
  8. Hello Thais98, As far as I can tell, there doesn't seem to be a limit to the degree of supersaturation. I ran your React file and saw that calcite did become supersaturated with respect to the fluid at an early point in your simulation. If you copy and paste the mineral saturation data to an excel spreadsheet, you can see that Q/K is greater than 1 at some early points of the simulation, which indicates that calcite is supersaturated with respect to the fluid. When that occurs, calcite is precipitated at a rate prescribed by the rate law. You can check this by looking at the dissolution r
  9. Hello Elena, I have reset your license in our system so you can try to activate again. If possible, please try to deactivate your license in the future before performing maintenance or replacing your machine. That way, there will be no delay with reactivation. Best regards, Jia Wang
  10. Hello Denis, React won’t recognize the rate of another mineral being called in the rate law script (i.e. trying to call kinetic “Min A” rate law” in the initial post). If your reaction rate law for mineral A is relatively simple, then you might be able to replicate it in the custom script for mineral B using constant values. However, variables such as “surface” and “rate_con” are always going to refer to the values set for the kinetic mineral that you are providing the rate law script for. So if this is a script for mineral B, then calling the variables “rate_con” and “surface” at any point
  11. Hello Andrew, When a mineral is swapped into the basis, the program calculates the fluid’s concentration of that component in equilibrium with the mineral swapped in. For example, if your fluid is in equilibrium with quartz, you can swap Quartz into the basis for SiO2(aq). The elemental composition in the output.txt file reflects the concentration of Si in SiO2(aq) and other Si bearing aqueous species under the “in fluid” section. The “total moles” column will reflect the total moles of Silicon including the sum of Si in aqueous species and the mineral Quartz. With regards to the sol
  12. Hello Bob, Thank you for your interest in the new dataset. The new Thereda dataset is available now. Please visit Thereda's website to download https://www.thereda.de/en/datenabfrage/download Our website will be updated with the new link in early 2021 along with the new GWB release. Best regards, Jia Wang
  13. Hello Andrew, Happy holidays to you too! For the total moles, I think you are referring to the quantity reported for total moles in original basis. As far as I know, the total moles represents the concentration of the thermodynamic component. This includes the moles sorbed, aqueous species, and in minerals. Gasses in GWB are set at as a partial pressure or fugacity in equilibrium with the system. The volume of gas itself however is not included in the simulation and the GWB does not keep track of gas volume or mass within the system. In the section for elemental composition,
  14. Hello, If you are designating a kinetic mineral without any initial mass in the system, you would need to specify a nucleus density value to provide an initial surface area for mineral growth. The built-in rate law for a kinetic mineral is rate = Surface area * rate constant * (1-Q/K). Since there is not any mass for the mineral to begin with, the nucleus density is used to prescribe a minimum value for a supersaturated mineral’s surface area over the course of the calculation. Once the surface area of the minerals exceeds that of the nucleus density, then the program will use the surface
  15. Hello Dino, I think the issue here is that the program is not recognizing the variable kinetic "Min A" rate law, you can just simply call it rate or use another variable name (e.g. MinA_rate). Then set that variable in the following line in place of rate. I am not really sure you need the line 'kinetic "Min B"'. Try replacing kinetic "Min A" rate law = "(surface*rate_con*(T1 + T2 + T3))*(1.000-QoverK)" a = rate*23.089 with... MinA_rate = (surface*rate_con*(T1 + T2 + T3))*(1.000-QoverK) a = MinA_rate*23.089 If this doesn't help, please attach your input file and
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