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Geochemist's Workbench Support Forum


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Everything posted by Coralie

  1. Hi, I am trying to model the flow of a brine into a basalt using x1t. I have read the documentations in React and x1t but must be doing something wrong. I thought I had to enter all the elements in Initial as well as Fluids tab. In the Initial, I added the fluid composition and the mineralogy of the basalt the fluid will flow through. In the fluid pane I copied the initial pane, but unswap the mineralogy and reduced their concentration as I only want the fluid composition here. In the reactants pane I added the composition of the basalt as oxide (wt%). Well not surprisingly, it doesn't converge. When I look at the command pane, I have many "???' for values I added for the minerals, and also for the fluid composition. Why is that? Do I need to equilibrate the fluid and the rock in the initial pane first in react then import the results? Any help with setting this up would be much appreciated. Attached is the file. Kind regards Coralie Tholeiitic-basalt-simple-brine.x1t
  2. Thanks Brian, I really appreciate all your help. I'll concentrate on that initial system. Yes, unfortunately I don't have much information on the fluid composition, only restricted info (temperature and salinity) from fluid inclusion analyses. Regards Coralie
  3. Hi Brian, Thank you for the answer. I have another sets of questions: 1/ How do I know if the minerals are in equilibrium with the fluid composition? Do I just try different combination in the basis until it converge? 2/ If the minerals present in the rocks aren't in equilibrium in the fluid, I add them in the reactant pane but do I need to add kinetic information? In response to your last comment, It is mostly the fluid that flows through the rock, the titration model I have done is not really what I should have done, but rather the flush or flow-through model is more appropriate. But because I want to use x1t, I didn't think I needed to use React and a flush system first. I guess I may need to do this for that initial step, or maybe the equilibrium is enough. Regards Coralie
  4. Hi Brian, Thanks for this, very useful. I have now dragged the results from React into the Initial pane of x1t, but I only get the fluid composition. Looking at the results from React, I am a bit surprised though that adding 1kg of fluid to 10kg or rocks (and more) that there are no minerals in the system (after run>go initial in React). Surely, not all the rock is dissolving! Any thoughts? Is that because the rock is in the reactant pane in React? Should I manually entered the mineral in the Basis pane of X1t. Adding the react file here. Regards Coralie Simple-fluid-tholeiitic-basalt.rea
  5. Hi Brian, Thank you for this, that helps a lot. Is there a possibility to import the result of the plausible equilibrium assemblage ("Go initial" in React) from React into the initial pane of x1t? Just like you can do it with the "pick up" command in React? Regards Coralie
  6. Hi Brian, Thank you for this. It helps. I have now removed the reactants and tried several runs modifying the Initial (volume % of mineralogies relative to fluid, thus porosity, fluid composition, charge balance), but none of them are converging. The residual is, if I understand properly, too high for Na+. I tried the charge balance on Na and K instead of Cl. But I'm having the same issue. I manage to do the model with react though. So I am not sure what I am not doing right in x1t. I attached both the x1t and react scripts. I have changed the thermodynamic dataset so that it won't be an issue for you to open. In the initial pane, I entered a simple fluid composition and host-rock composition (basalt). Do I need to run react first to get those two at equilibrium and use the results in the initial pane of x1t? Just like I would have to do it for a flush model in react, using the "pick up" command? For the sake of simplicity here, I am assuming the mineralogy is in equilibrium with the fluid, and I am not using kinetic reactants. Any help would be much appreciated Regards Coralie Tholeiitic-basalt-simple-brine-2.x1t Simple-fluid-tholeiitic-basalt.rea
  7. Hi, I am having difficulties retrieving results from the GWB plugin in Python. The examples run just fine on my computer. When I try to get more information from "myGWBrun.results" for the examples provided or my test I seem to get stuck. I tried to explore this function by doing .tabs and () but I get either: 1) It is empty '[ ]' even when I comment the call to the destroy function, or give the following errors (e.g. "myGWBrun.results.im_func.func_dict.items()"); 2) "the results take two arguments" (e.g. "myGWBrun.results.im_self.results()"), and 3) "object is not callable" (e.g. "myGWBrun.results.im_func.func_dict()"). At this stage I would like to retrieve time steps results for example using the react module. How could I retrieve results to plot pH versus a mass reacted for example? Would it please be possible to get more information? like a map of what is stored under the results function and under what name. The command guide and the guides are not really helping me with this. I also wonder what is the difference between Chemplugin and GWB plugin. Any help would be much appreciated. Regards Coralie
  8. Coralie

    GWB plugin retrieve results

    Hi Brian, Thank you very much for this reply, it helps a lot. I would love to try a demo of ChemPlugin. Regards, Coralie
  9. Coralie

    GWB plugin retrieve results

    Hi Brian, Thank you for your reply. What I was after really is to retrieve time steps results from python rather than just reading the output txt file. At this stage I have started to write a script that reads the output txt file and gets the information I need into a csv, which in a way is a bit time-consuming. I was hoping I could retrieve these data with some sorts of commands. The command guide you refer to is helpful for the initial commands but not for retrieving time-steps results. For example, if I use the React module and do a graph pH vs Mass reacted or minerals vs mass reacted, I can plot all steps. However, The GWB plugin only gives me the pH and number of minerals at the last time step. How do I retrieve the previous steps within Python so that I can do the plot directly with python rather than opening the output in GWB? See script attached. Also, I am not sure what you mean by the number of instances that self-link (your last paragraph) ? Kind regards Coralie GWBplugin_Python_example1-mod.py
  10. Coralie

    Solubility contour

    Thank you Brian Regards Coralie
  11. I am trying to do solubility contours for Pb and Zn (1 ppm and 100 ppm) in an activity-activity diagram and temperature-activity diagram showing the stability fields of iron oxides. I have no issue doing a diagram that shows the stability fields. However, is there a way to plot solubility contours on top of this? Also, I see that all entries have to be activities, is there a way to enter values as ppm and/or moles. I am new to GWB, so any help would be much appreciated Coralie
  12. Coralie

    Solubility contour

    Hi Brian, Thank you for your guidance, I will read those manuals and have another go. It seems to work better. However, I am assuming I cannot overlay the predominance diagrams and solubility plots using GWB, and will have to use another software. Is that right or can it be done? Kind regards Coralie
  13. Coralie

    Solubility contour

    Hi Brian, Thank you for the reply. I have tried using Phase2, but so far I am unsuccessful in doing such solubility curves. In Phase2, I chose fO2 for X axis and pH for Y axis, but when plotting with P2plot, using 2D diagram, I have Rxn progress (x) and (y). Is there any tutorial other than the webpage link you sent for using Phase2? I am trying to reproduce the attached figure on the left. The stability fields I obtain for the Fe oxides is different (see attached), but the most important is I am not able to reproduce the solubility curves for Pb and Zn. Also, I have tried changing the thermodynamic dataset in the preferences, but to my surprise, the diagram does not change a bit. Any help with plotting this would be greatly appreciated. Regards Coralie Cooke-et-al-2000_Ec-Geol_Fig3.pdf logfO2_pH_Fe.ac2