Jia Wang

Hi Scott, You're welcome! I hope the rest of your project goes well. Best, Jia

Hello Scott, I think the issue is including the apostrophe in the dataset name. While it doesn't cause an issue when loading into Act2 but reading the saved script will lead to quote enclosure issue since the file path for the thermo dataset is enclosed in double quotes when saved. To fix this, you can delete the apostrophe in the dataset name and then open the .ac2 file in a text editor (e.g. Notepad), and delete the apostrophe and save. You should be able to open the Act2 script after this. Hope this helps, Jia Wang

Hello Tobias, The program SpecE8 requires the user to provide a set of initial thermodynamic component concentration and chemical constraints to calculate the distribution of dissolved species in the system. Unless specified in the unit, the concentration set in the basis pane is the bulk concentration for the component. For example, when you set the concentration for HCO3-, the component includes other carbonate species present in the system such as H2CO3, CO3--, CO2(aq), NaHCO3. The program will use the component concentration to calculate the each species concentration at equilibrium. For your calculation, I think you can enter the HCO3- and Na+ as bulk concentrations separately. If you would like more information on this, please refer to section 7.2 Equilibrium Models in the GWB Essentials User Guide. You might be interested in the Mixing Samples feature in the GSS spreadsheet. You can mix two or more different fluids in GSS using this feature and launch SpecE8 directly for the results. This might be particularly useful if you are trying to mix more complex fluids. For more informatio, please refer to section 3.4.4 and 3.5 of the GWB Essentials User Guide. A couple of other things to note.. SpecE8 is simply calculating the distribution of aqueous species given the system constraints. The program will calculate the fluid's saturation with respect to minerals but it will not allow precipitation. Also, SpecE8 does not have any concept of time, which means you can't account for kinetic reactions that might be responsible for mineral precipitation over time. You would need React to allow for precipitation and rate relevant calculations. Hope this helps, Jia Wang

Hello Scott, With Act2, only samples within temperature +/- 10 C of the diagram's temperature will be displayed. Your diagram is plotted at 25C and most of the data samples in the GSS spreadsheet is outside the accepted range. Hope this helps, Jia Wang

Hello Denis, Thank you for the greeting! I'll make sure Brian knows. The pickup system command will retain the end time of the simulation, if you had set one, and uses that as the start time for the new simulation. For example, if your previous simulation had started at 0 and ended at 10 days and you used the pick up command to set the fluid composition in the basis pane (i.e. Pick up --> System --> Entire or Fluid), then React will set the start time at 10 days and end time at 20 days for the new simulation. Youcan adjust the length of the new simulation in the basis pane or command pane as needed. In this case, the kinetic reactions and rate laws you designated previously should also be carried over to the new simulation but not other reactants. There's an example for chaining kinetic simulations in section 4.8 of the GWB Reaction Modeling User Guide and that might might be a good start for you. FYI, if you pick up the results as a new set of Reactants (e.g. Pick up --> Reactants--> Entire), the basis pane will be reset and you will need to add in the system's initial composition and start and end time for the simulation.. Hope this helps, Jia Wang

Hello Denis, I think you would be interested in trying the Pick up feature in React. Using this feature, you can conveniently use the results of a simulation as a starting point for a new calculation or as a new set of reactants. You can choose to pick up entire system (fluid + minerals) or just the fluid as a new starting point. You can set this configuration in React by going to Run --> Pick up --> System --> Entire or Fluid, or you can use the command pane. Please see section 3.10 in the GWB Reaction Modeling User Guide for more details and examples. Hope this helps, Jia Wang

Hello Karen, I am glad to hear that solved the issue! Hope the rest of your project goes smoothly. Best, Jia

Hello Karen, Thank you for sending us the files. I think I have found the issue. The new minerals added have a type associated. The database format for adding the mineral type does not have a space between "type" and the equal sign. As a result, the program recognizes the mineral names as "Na2EX2 type = ion exchange" and "CaEX2 type = ion exchange". This leads to the error that you saw when running input script. I think deleting the space should solve this issue. If you want to see this more clearly, you can open up the dataset in TEdit and go to the mineral entry. Also, I noticed that there are tabs instead of spaces used in the text file. It is not causing an issue in this case but in general, it will be better to use spaces instead of tabs to be consistent with the formatting. Hope this helps, Jia

Hello Evans, I just want to clarify my previous post and provide more information on redox couples in GSS. The selection of either a basis or redox species also specifies whether redox equilibrium or disequilibrium model is used for calculations in species distribution. If you select the basis species (e.g. Fe++ in thermo.tdat), the redox couple for Fe2+/Fe3+ is automatically enabled unless you manually disable it in Redox Couples dialog. If you include a constraint on the oxidation state, such as Eh, pe, or O2(aq), then the program will figure the distribution of mass from the total you specified accounting for equilibrium among the different oxidation states (e.g. Fe2+ and Fe3+). If you select a redox species to be added to the spreadsheet, the redox coupling reaction is disabled. So if you know the oxidation state of your element from an analytical measurement, then you can pick that redox species for the spreadsheet and disable the redox couple. Hope this helps, Jia Wang

Hello Evans, If you don't know the specific concentration for each valence state of your iron, then typically you should pick the valence mostly likely in abundance for your fluid sample to represent the thermodynamic component. In most cases for Fe, that would be the basis species Fe++ for an aqueous fluid. You can also enter a total iron concentration into the spreadsheet as a user defined analyte. Note that user defined analytes will not be used in calculations or simulation. For more information regarding user analytes, please see section 3.3.4 in the GWB Essentials User's Guide. The "As..." designation does not refer to oxidation state but it is typically used to define the concentration of molecular units such as H2S when the analytical concentration is given as the elemental mass of sulfur. Best regards, Jia Wang

Hi Karen, It's really difficult to diagnose the issue without being able to test your input script and thermo dataset that you are using. I tried adding the two pseudo-minerals to thermo.tdat and tested it in a simple run in X1t and did not encounter the issue above. Can you attach the input files and the thermo dataset so we can take a closer look? If the files are too large or you prefer to email them, please send it to us at support@gwb.com. Also, what release version of The GWB are you running on? Best regards, Jia

Hello Fern, I am glad you find the suggestions helpful. There's no way to reverse the axis like you described above but I don't think that's the primary issue here. The sample data locations are different between your piper diagram and anion ternary plot because the components selected for each vertex of the triangle and your units are different. In Mid DS0 Anion, the top, bottom left, and bottom right vertices represents 100% meq HCO3-, 100% meq Cl -, and 100% meq SO4-- respectively. In the piper plot, the top, bottom left, and bottom right vertices represents 100% meq/kg SO4--, 100% meq/kg HCO3- + CO3--, and 100% meq/kg Cl- respectively. If you want the location of your sample data points to match between the ternary plots in the piper diagram and the ternary plots you make, you need to select the component at each of the vertex of the triangle to match and display in the same unit (e.g. %meq/kg). You can change the components at each vertex of the ternary plot (not the piper diagram) in the parameters dialog. To get to this dialog, double click on your ternary plot. After doing so, your plots should show the sample data points at the same location. You can relabel your axis anti-clockwise to show the same labels as the piper diagrams manually in powerpoint or a similar program of your choice. Hope this helps, Jia

Hello Isaac, Thanks for providing the additional information. Please activate the code tsfix and then deactivate it. You should be able to deactivate your GWB license after this. Please let me know if you are successful. Best, Jia

Hello Isaac, I am sorry to hear you're having trouble deactivating. Can you tell me a little bit more about the error message or attach a screenshot so we can better diagnose the issue? Does the status for your license in the GWB Activation Utility say activated or something else? If posting a screenshot, please avoid showing the activation code in it. Thanks, Jia

Hello Eva, My apologies for the delayed response. After taking a closer look at your dataset, I noticed that all the factors for calculating the new gas species' fugacities are filled in with zeros. This happens when you view a gas entry in TEdit and then save the dataset. This is a bug found earlier this year and a fix will be available later this year. The default fugacity model set for this dataset is Tsonopoulos type, as indicated in the Header pane or the header lines at the top of the dataset. This method uses the critical point pressure, temperature, and accentric factors for the fugacity calculations for more species. For polar or hydrogen bonding gases, like H2O(g), the model may also extend to include factors a and b. If you do not provide values in these fields (leaving them blank), then the software will assume ideal gas conditions for calculating the fugacity and pressure model. For now, you can change the gas model to default or off or delete them using a text editor like Notepad. For more information on fugacity methods used, please take a look at section 2.3 Thermodynamic datasets in the GWB Essentials User's Guide and section 3 Thermo Datasets in the GWB Reference Guide. Hope this helps, Jia Wang

Hello Jeonghwan, I believe The GWB does not consider Pressure as one of the axis variables in Act2 and Tact in the way suggested by these diagrams. While Act2 and Tact allows you to set the confining pressure, this only effects the position of the water stability limits and the stability fields of gases, but it does not affect the position of species and mineral fields. Please note that the default databases compiles thermodynamic data at 1 atm below 100C or along the steam saturation curve at 100C and above. If you like, you can compile a thermo dataset at higher pressure to diagram at higher pressure. If you would like more help, perhaps you can explain in more details on what you are trying to diagram? Best regards, Jia Wang

Hello Andrew, You're very welcome. I hope you enjoy using the software. Best, Jia Wang

Hello Andrew, The kg in "mg/kg" is referring to the kg of solution. Moles is the total number of moles for the thermodynamic component unless you have selected the “Free” unit. If you are changing from concentration units (e.g. mg/kg) to absolute mass (e.g. moles), you will need a solution mass. When a solution mass is not provided, GSS assumes a solvent mass of 1kg. If you would like a little more details, please refer to section 3.2.3 Changing units in the GWB Essential User Guide. Molal is moles/kg solvent. The fluid includes both dissolved solutes and solvent in your system. The total moles quantity is referring to the total moles of the thermodynamic component (e.g. Na, Cl) in the system. The output file also reports the moles of the component in solution or sorbed on minerals if sorption is invoked. With regards to the differing concentrations reported after conversion, I should explain that there are some subtle differences between GSS and SpecE8. If a TDS is supplied as an analyte in GSS, then the spreadsheet will use the supplied value to convert units when necessary. When you launch the SpecE8 instant from the GSS spreadsheet, the user supplied TDS is carried over to the SpecE8 input script. However, SpecE8 only uses the user supplied TDS value for the initial conversion of concentration to molal. After the initial conversion, SpecE8 uses a calculated TDS based on fluid solute concentration for the remaining iterations in calculating the equilibrium state of the fluid. Since there is typically a difference between measured TDS and calculated TDS, your unit conversion will yield slightly different results between GSS and SpecE8. To achieve matching results, your Analyte TDS value would have to be consistent with the internally calculated TDS value. Alternatively, you can remove the Analyte TDS value from GSS and that will automatically trigger GSS to calculate the TDS based on the solutes concentration supplied, which would be same value as the TDS calculated by SpecE8. If you want to preserve the measured TDS for comparison, you can enter it as a user analyte such that it will appear on the spreadsheet but not accounted for in conversion or input files. My apologies for the delayed response. I had to double check the conversion difference and that took a little bit of time. Hope this helps, Jia Wang

Hello Fern, Gtplot does not support superimposing plots in the way you are suggesting. However, if you would like a cleaner way of plotting it, I would suggest for you to enter the average values for each borehole in a new GSS spreadsheet and use the corresponding borehole name as the Sample ID. When you create your piper diagram, you can then export your plot to powerpoint and edit the appearance to delete the markers. FYI, when you paste the images as enhanced metafiles in powerpoint, you can ungroup the plot to manipulate individual objects (characters, points, shapes, etc) on your plot. For more information on exporting plots, please see section 8.5 in the GWB Essentials user guide. I also want to point out that the copy and pasted values from piper diagrams are equivalent fractions, concentrations in meq/kg divided by the sum of the equivalent concentrations of the cations or anions on the diagram, and not the same as the raw concentrations. If these values do not help you, you can also use the mixing feature in GSS to calculate an average composition of your fluid for each borehole. For more information on fluid mixing in GSS, please refer to section 3.4.4 In the GWB Essentials user guide. Hope this helps, Jia

Hello Norma, I have reset your license and you should be all good to activate again. If possible, please try to deactivate your license in the future before performing maintenance on your machine. That way, there will be no delay with reactivation. Best regards, Jia Wang

Hi Rob, You’re welcome Rob. There are some cases where really small dxplot values are called for. For example, if you expect your reaction to progress quickly initially but slows down with time, then you might want to have a small dxplot to capture that initial reaction but it might not be really necessary later on. In that case, you would want to also change your output setting from linear to log scale so that reaction intervals are recorded in logarithmically. In log scale, the gaps between interval increases and thus you will have more detailed record of your reaction at the beginning of your simulation and at a coarser resolution later on. This will also dramatically reduce number of entries you have, making the plotting of the results less intensive on your computer. You wouldn't want to set your dxplot value so high that you end up with timesteps that misses the reaction front moving across your domain. I believe the default value in X1t is 0.02. If you find yourself often outputting large plot files and Xtplot noticeable struggling, you might want to check the installation version of the software you have, 32-bit or 64-bit. With a 32-bit installation, your computer is limited to accessing 4GB of RAM. If you are able to run the 64-bit version, that would allow your computer to access more memory to speed up loading larger files. Hope this helps, Jia

Hello Rob, Taking a quick look at your scripts, I think the main issue here is the dxplot parameter. Setting dxplot to 1e-4 means that over the course of the simulation, the software is going to write out results for reaction progress at an interval of 1e-4, which results in 10,000 timestep entries over the course of a 10 day simulation (a timestep every ~1.4 minutes). The resulting .xtp file is extremely large, causing Xtplot to crash when you try to open the plot file. Perhaps you would want to set the dxplot to something smaller to see if it is sufficient for your needs before increasing the resolution. A good starting point might be something like dxplot = 0.005, which calls the software to print out 200 timesteps over ten days. You can adjust dxplot by going to the Config tab in X1t --> Output... --> change 1e-4 to 0.005. For more information on dxplot, please see section 8.32 in the GWB Command Reference guide. Hope this helps, Jia Wang

Hello Eva, Taking a quick look at your thermo database, I believe the issue might be caused by the log K values for the new reactions. They seem to be either incredibly large or small values (e.g. 3984175, -4005773). I would suggest checking these values against the source and make sure that they are in the correct units. If this doesn't help, can you please attach your input file along with the modified thermo dataset so we can directly troubleshoot? Hope this helps, Jia Wang

Hello Fern, You can retrieve the numerical values from the Piper diagram by copying and pasting. Go to "Edit" and mouse over "Copy as" and select either the spreadsheet format or text format. You can paste it in an editor corresponding to that format. Please see section 8.5 Exporting plot in the GWB Essentials user guide for more details. The specific array size for stiff diagram plots cannot be set. However, you can configure the colors, labels, and plot size for an individual stiff diagram in Gtplot and then copy and paste it into a PowerPoint to rearrange according to your needs. To see more details, please see section 8.2 Editing plot appearance in the GWB Essentials user guide. All the features I described above are available in the Student Edition and all tiers of The GWB software package. With regards to the watermark, you can remove the watermark if you copy and paste the image into Powerpoint and ungroup the shape objects. You can select the watermark to delete it if you wish. The Essentials, Standard, and Professional package of the GWB does not have the watermark by default. If you are interested in a GWB subscription, please let me know and I will be happy to send you a quote or a demo. Hope this helps, Jia

Hello John, I am sorry to hear about your computer. I have reset your license and you can activating your new machine. Hope this helps, Jia Wang