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Hello, Can you please attach your GSS file, so I can take a look at the issue you're experiencing. Please let me know what GWB release you're using as well. Thank you, Katelyn Aqueous Solutions LLC

Hello Mark, Your XY Plot Configuration can be manipulated many ways to produce useful plots. To modify your plots, double click on either the X or Y Axis to open the XY Plot Configuration window. You can change the Y Axis Variable type to plot many different chemical or physical parameters, specific species concentrations or activities, components in the fluid along with others. The “components in the fluid” variable type describes the components of the fluid in terms of the original thermodynamic dataset. The “species concentration” variable type includes all the dissolved species that make up those components. To select a few different species of interest, hold Ctl + left click and select Apply to plot the selected species. You can plot your data on a linear, log or delta scale. Delta may be useful because it will show how your results change from your original values. For more information on XY Plot configuration, see section 6.2 in the GWB Reaction Modeling Guide. If you’d like a table with all of your concentration data, you can export numerical data from your plot. Go to Edit > Copy and paste your data into an Excel spreadsheet. You can read more on Exporting the plot in section 8.5 of the GWB Essentials Guide. Hope this helps, Katelyn Aqueous Solutions LLC

Hi Alison, A Piper diagram by definition is composed of three components; a plot of the cations (Mg++, Ca++ and Na+ + K+) on the bottom left, a ternary plot of the anions (Cl-, SO4--, and HCO3- + CO3--) on the bottom right, and the diamond-shaped plot at the top is projection of the two ternary diagrams. While you can’t change the axes of a Piper diagram, you can make a ternary diagram look like the anion triangle of a Piper diagram. You can change the axes of your ternary diagram substituting nitrate for bicarbonate or any other ions in your dataset. To do so, in the Parameters for Ternary Diagram under the Plot tab, you can change the components to be any three ions present in your dataset. Hope this helps, Katelyn

Hello Alison, In GWB11 we enabled all plots to display multiple samples and standardized the sample selection dialog for the various plot types. Now you can plot multiple Stiff diagrams, Radial plots, Pie charts, and Bar charts side-by-side, or show multiple samples on a Schoeller diagram. Because these plots would be difficult to read with all samples selected, the default setting is to show the first sample. To plot more, just double-click on your diagram to access the Parameters for Piper diagram (or Ternary, Stiff, etc.) dialog. Move to the Samples pane and choose your samples, then click “Apply”. For the Piper, Ternary, Durov, and XY plots, you can simply hit “Select all”, then “Apply”, to show all your samples. For more information, see section 8.1.1 Sample selection in the GWB Essentials Guide, as well as our Tutorials webpage. Kind regards, Katelyn Aqueous Solutions LLC

Hello, Thank you for sharing your figures and Act2 file. As you started to do, you can use Act2 to create your desired stability diagrams. Your diagram looks pretty close to those you’re trying to reproduce, but I can think of a few things to check to make sure they’re exactly correct. Be sure the thermodynamic data in your calculations is consistent with that used in the paper your figures are from. The GWB’s default thermodynamic dataset (thermo.tdat) was compiled at LLNL, but other thermo datasets also come installed with the software. You can use the thermo data editor, TEdit, to view or modify log Ks or add new reactions for species, minerals, etc. For more information on TEdit see Section 9 of the GWB Essentials Guide. You can also temporarily change the equilibrium constants in a calculation, rather than permanently modifying a dataset, using the “alter” command (Config – Alter log K). For more info, see section 3.3 alter in the GWB Reference Manual. A stability diagram will plot the most predominant mineral form under the conditions you have defined. In any activity diagram, you can suppress a mineral to allow the next most stable species to form in its place (Config – Suppress...). Sometimes it’s helpful to suppress all species then unsuppress those that you’d like to include in your diagram. For more information, see section 3.53 suppress in the GWB Reference Manual. Hope this helps, Katelyn Aqueous Solutions LLC

Hello Kaushik, In general, when you have a fluid analysis at room temperature but you’re interested in its chemistry at a different temperature, you set up a simple polythermal reaction path. To do so, open React and specify the composition of your sample. You’ll set the initial temperature to the value at which the fluid was analyzed, and the final temperature to your temperature of interest. Select Run > Go to trace the path. If you’d like, you can save the transformed fluid (the endpoint of your polythermal heating path) as a new fluid by going to Run > Pickup > System > Fluid, then saving your script. You can use the pickup feature to simulate the mixing of two fluids. Define any fluid (we’ll call it fluid 1) on the Basis pane and run your model. Once complete, select Run > Pickup > Reactants > Fluid so that fluid 1 is now a reactant. When you do this, the Basis pane is vacated and you're free to specify the composition of your second fluid. Define your second fluid (you can read in a saved script if you’d like) and run your model to mix fluid 1 (the reactant) into fluid 2. For more information on polythermal reaction paths, see section 3.4 of the GWB Reaction Modeling Guide. For the pickup feature, see section 3.9. Finally, for an interesting fluid mixing example (a “Flash diagram”), see section 3.7 or visit our fluid mixing webpage. Kind regards, Katelyn Aqueous Solutions LLC

Hello, You can project reaction traces and scatter data onto an Act2 diagram. With the free GWB Student Edition, you can overlay data points from a GSS spreadsheet. You'll need React, included in our Standard version, to calculate a reaction path which you can overlay onto your diagram. For more information, see Section 5.5 and 5.6 in the GWB Essentials Guide. Kind regards, Katelyn Aqueous Solutions LLC

Hello Sebastian, Thank you for sharing your Act2 file. When constructing a mosaic diagram you don’t need to set a total sulfur activity, instead you set the activity for one sulfur species and the program assumes its equal for any species with the same number of sulfurs (ie. SO4--, HS-, H2S(aq), HSO4-). To understand this better, set up another activity diagram with your sulfur species as your diagram species (swap H2S(aq) for SO4--). Suppress S-- as you did in your example and set the same axes, temperature and pressure conditions. Move to the Plot pane and select view results to see the text output for your diagram, including information on the activity for the species and minerals in the main system. You can read more on mosaic diagrams in section 5.3 of the GWB Essentials Guide. I’m not familiar with the phase diagram you mention, pyrite + bornite vs chalcopyrite. Do you have an example image file you could attach? Kind regards, Katelyn Aqueous Solutions LLC

Hello, You can find a very similar question about speciation vs. pH plots with an answer here: http://forum.gwb.com...?showtopic=2154. Kind regards, Katelyn Aqueous Solutions LLC

Hello Kaushik, Thank you for sharing your GSS files and your patience. In general, in order for Magnetite to be considered in a calculation, a model must be set up so that Fe++ and Fe+++ are both allowed to form from your set of basis species. You could accomplish this with either an equilibrium model or a disequilibrium model. In the equilibrium model, you just add the basis species and a measure of oxidation state (such as DO, EH, pe, etc.) which would distribute mass among any coupled redox states. In the disequilibrium approach, you disable redox coupling reactions and thus constrain basis and redox species separately. In SolMix_Fe(II) you’re only considering a single oxidation state of iron, hence, no Magnetite considered. In the other spreadsheet, Fe++ is decoupled from Fe+++ and both are included in your basis set, so Magnetite is a possibility. But with decoupled reactions, the only way to transfer mass from one oxidation state to another is with kinetics. I don’t think GSS is designed for what you’re trying to do. It seems like you’re trying to model a reaction process, so what you really need is a reaction path simulation like you could create with program React. I think you could set up an equilibrium or kinetic model that would work well for your purposes. Another problem I noticed is that you’re limited somewhat by the thermo dataset that you’ve chosen. The Minteq dataset has very few redox coupling reactions. Fe++ is coupled to the basis species Fe+++, but there is no coupling reaction between different oxidation states of nitrogen. NO3-, NO2-, N2, NH4+, etc. all exist as separate Basis species. As a result, there’s no way that you can tie Fe++ oxidation to NO2- reduction. Even if you could, the dataset doesn’t have your desired reduced product nitric oxide. You can, of course, use a different dataset or modify the one you’re using. It sounds like you could really benefit from using our reaction path modeling program React, included in our Standard package. Please visit http://gwb.com/requests.php to request a free 30 day demo or quote. Kind regards, Katelyn Aqueous Solutions LLC

Hello Alida, To move your GWB license to another computer, you'll need to deactivate your license on your old computer. To do so, open the GWB dashboard and move to the Support tab then click Activate GWB and select your activation code and click Deactivate. You can then go to the download page to re-install the software and find your activation code. Kind regards, Katelyn Aqueous Solutions LLC

Hello Sebastian, 1) The GWB programs operate within the temperature range of the thermo dataset currently loaded. The default thermodynamic dataset (thermo.dat) contains log K entries compiled at 1 bar up to 100 C, and along the vapor pressure of water above that temperature. If you’d like, you can compile a thermo dataset at higher temperature and/or pressure. See the K2GWB and DBCreate references on our thermo data page for more information. 2) Can you please clarify what you would like the diagram to display? Are you interested in creating a mosaic diagram or are you wanting to display sulfur on the y-axis? Please attach your Act2 script so I can take a better look at what you’re trying to do. 3) A stability diagram will plot the most predominant mineral form under the conditions you have defined. In any activity diagram, you can suppress a mineral to allow the next most stable species to form in its place (Confing à Suppress..). Make sure your Basis pane includes all the necessary components to form the minerals you are interested, and then suppress species as needed. Kind regards, Katelyn Aqueous Solutions LLC

Hello Kaushik, Can you please attach your GSS file (.gss) so I can take a better look at your issue. Thank you, Katelyn Aqueous Solutions LLC

Hello Shona, Thank you for sharing your spreadsheet. It’s hard to tell what’s wrong. I noticed that you’ve described your samples with a mix of basis entries (these are constraints on the calculation) and user-defined analytes like P, Si, and Sb (these have no effect on the calculation). As a result, the program has an incomplete understanding of the systems’ true chemistry. Perhaps this is the source of the error you’re encountering. I recommend completely describing your fluid in terms of basis entries and double-checking that all of your values and chemical units are correct. You can specify the masses of basis entries like HPO4—and SiO2(aq) in terms of their elemental equivalents (i.e. HPO4-- as P and SiO2(aq) as Si) so you don’t have to do any extra work to get the spreadsheet in a form compatible with your water analyses from the lab. As for the Sb, GWB’s default thermo dataset, thermo.tdat, doesn’t include that element so you won’t find it in the list of basis entries in GSS. Other datasets included with the software, like thermo.com.V8.R6+.tdat, do. You can try loading that thermo dataset instead, or you can easily modify an existing dataset, either by copying entries from one thermo dataset to another or simply adding information directly from the literature. For more information on thermo datasets, see the TEdit section in the GWB Essentials Guide. You can also view tutorials on how to edit thermo datasets here. Once you pick a suitable dataset, you can load it into GSS by going to File -> Open -> Thermo Data… and browsing for the file. Kind regards, Katelyn Aqueous Solutions LLC

Hello, I'm sorry to hear you lost your laptop. I have manually reset your GWB Student license and you should now be able to activate it on your new machine. Please let me know if you have any trouble. Kind regards, Katelyn Aqueous Solutions LLC

Hello Kaushik, For a simple theoretical speciation calculation, turning off charge balance is acceptable. If you want to simulate a real fluid, you would likely have more components dissolved other than just H+ and Fe++ and the additional electrolytes should balance the fluid. Typically, you will choose a species that is fairly abundant as your charge balancing ion. Kind regards, Katelyn Aqueous Solutions LLC

Hello Kaushik, Thank you for providing the additional information. The thermo.tdat data set was complied at LLNL from a number of references including Baes and Mesmer (1976), but that doesn't mean all of the equilibrium constants are from that single reference. Taking a quick look at some of the other datasets, I noticed that the equilibrium constants for some of the reactions involving Fe++ differ slightly when you compare thermo.tdat and thermo_minteq.tdat. Try taking a look at the minteq dataset to see if that matches the data you are trying to plot better. Kind regards, Katelyn Aqueous Solutions LLC

Hello, Be sure to use consistent thermodynamic data as referenced in the literature. You can take a look at some of the other thermo data sets installed with the software using the thermo data editor, TEdit, to view or modify log Ks or add new reactions for species, minerals, etc. You can also temporarily modify individual equilibrium constants for existing reactions (without saving the dataset) from the Config - Alter log K dialog. For more information on TEdit, please see Section 9 in the GWB Essentials Guide, or view some slideshow tutorials here. Kind regards, Katelyn Aqueous Solutions LLC

Hello, Oftentimes when people make speciation diagrams like this they choose to turn charge balance off. In reality, of course, electroneutrality must be maintained, but in a simple model like this where you're only looking at Fe speciation this may not be necessary. Kind regards, Katelyn Aqueous Solutions LLC

Hello, You can find a very similar question about speciation vs. pH plots with an answer here: http://forum.gwb.com/index.php?showtopic=2154. Kind regards, Katelyn Aqueous Solutions LLC

Hello Juan, To clarify, you will need to save a different configuration for each different plot style or “form” you want. To save a unique named config file in Gtplot got to File> Save As and name your file something like: “blue-T-vs-pH_conf.gtc” etc. As you use React to run new models and create new plots, you can then load specific config files into an open Gtplot Window to get your desired form. If you want to reopen an earlier plot, you’ll need to click on the specific gtc file. Each gtc file is going to reference whatever plot data was in Gtplot when you last saved the configuration (React_plot.gtp by default). If you’re running different models, then you will want to differentiate the results files by applying a suffix for each different React run, thus producing .gtp files with unique names. This way, you can make config files that reference specific gtp files. Hope this helps, Katelyn Aqueous Solutions LLC

Hello Qianwei, In your Act2 model both oxidation states La(II) and La(III) are allowed to form since your basis includes Eh (as the y-axis variable), a measure of oxidation state. However, in your SpecE8 model you only include La+++ and no measure of oxidation state, so there is no way La++ can be considered in your system. Make sure your description of redox chemistry is consistent between both of your applications, Act2 and SpecE8. For more information, take a look at Section 7.3 Redox disequilibrium in the GWB Essentials Guide or Chapter 7 in the Geochemical and Biogeochemical Reaction Modeling text. Kind regards, Katelyn Aqueous Solutions LLC

Hello Juan, It sounds like you’re off to a good start creating a new working directory for your files. After your run your React model and select plot results launching Gtplot, you can modify your plot settings how ever you would like (change the axes labels, colors, fonts etc). Once you close Gtplot, a gtplot_conf.gtc file will be automatically generated in your working directory. That config file will contain the plot settings since you last closed Gtplot. If you would like to prevent over writing your settings, you should save your config file with a unique name. Once you have your unique config file you can load it into Gtplot by going to File > Open > Configuration…. or dragging and dropping it into your open Gtplot window. This way you can continue to run other models in React and apply your preferred configuration settings. In GWB10, config files are also useful in that you can save a specific config file for each of your different plots. This way you can return to any of your saved config plot files (.gtc) by double clicking to open and modify the file, if you’d like. If this doesn’t solve the issue you are experiencing, can you please explain in more detail what you are trying to do and attach your files? Kind regards, Katelyn Aqueous Solutions LLC

Hello Qianwei, Are you sure that La+++ should be more stable than La++? Try taking a look at the reaction between La+++ and La++ in the thermo dataset you’re using and verify that the equilibrium constant makes sense. If it doesn’t seem correct, check the literature and modify the thermo dataset if necessary. The “alter” function is a useful feature of the GWB programs. It allows you to temporarily alter the log K for a reaction without permanently modifying your thermo dataset. You can access the alter settings from the Config – Alter log K dialog. You can also suppress species that are unlikely to form using the “suppress” command. Finally, if you’d like to consider only one oxidation state of La, try disabling the redox couple between La+++ and La++. You can read more about redox couples in the Essentials Guide, Section 7.3 Redox disequilibrium. Kind regards, Katelyn Aqueous Solutions LLC

Hello Qianwei, Can you please attach your Act2 (.ac2) and your SpecE8 file (.sp8)? That way I can take a better look at the issue you are having. Thank you, Katelyn Aqueous Solutions LLC