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I tried inputting my values and after running, this is the outcome I got. I don't know what could be wrong. Kindly help me. Thank you.

Hi Wang Thank you for your support

Hi Wang Thank you for your support

Hi Wang Thank you for your support

Hello, I noticed that the ChemPlugin documentation mentions a linux library. I am thinking of playing around with OpenFOAM or MOOSE both of which only really run on linux or WSL. Would it be possible for me to get a linux version of the library? Would it work with WSL? Thanks, Peter

Hello Zhidi, I tested with the mass of illite specified in your Reactants pane. Best regards, Jia Wang

Hello, In X2t, the Results pane is showing that your run did not complete. Please see my response to your initial post for resources to get started with the GWB. Regards, Jia Wang Aqueous Solutions LLC

Hello, You can view the thermodynamic dataset loaded into the current GWB application by going to File -> View... -> and select the file that ends with the extension .tdat. This will open the dataset in TEdit, the GWB thermodynamic and surface reaction dataset editor. Please see section 9 Using TEdit in the GWB Essentials Guide for more information. In the future, please consider posting to the same thread on related issues. Best regards, Jia Wang Aqueous Solutions LLC

Hello, You can review the GWB Reactive Transport Modeling User Guide for how to set up a simulation in X1t and X2t. You would need to provide information (e.g. kinetic rate constants) to create a simulation on your own. Though, if the software is new to you, I would recommend that you start with the single-node applications (SpecE8 or React) and familiarize yourself with how to configure chemical systems before jumping into a reactive transport model. There are a plethora of resources to help you get started. I would recommend starting with the GWB Essentials User Guide, in section 2 Configuring the Programs. Information on setting up various types of reactants can be found in the GWB Reaction Modeling Guide. I would recommend starting in section 2 Getting Started with React when you are ready. You can find the guides under the "Help" menu of any GWB applications or by going to the Docs pane on your GWB dashboard. All examples in the guides can be found in the Scripts folder, where the GWB is installed. There are also a variety of fully worked examples available on the GWB Academy. Hope this helps, Jia Wang Aqueous Solutions LLC

Hi Jia, When you set the initial fluid to be in equilibrium with illite by swapping the illite for Al+++, what's the amount of illite? Did you use the weight of illite originally in the Reactants pane? Thanks, Zhidi

What could have gone wrong? Screenshot attached below.

How do I access the thermodynamic properties in the workbench app?

I am trying to get this reaction together but there a lot of parameters that I don't have. 1. I want to know if these parameters can be found in a particular data base on Geochemist's Workbench or 2. They are in built. The parameters i need are in the screenshot attached below. I am using Fond Du Lac rock. In the third picture, I have indicated a section in a red ink, what is the best value to put there? how do i get the values in the last picture?

Hello Zhidi, Setting the rate constant to zero and using the built-in equation for kinetic reaction does render Illite non-reaction. In a reactive transport model, there are many components that come together and can be quite complex to troubleshoot. Setting kinetic reactions to zero helps to simplify your model to help inform us what can possibly be the issue. With your original setup, I noticed that the Q/K for illite is very close to 1 throughout the simulation until the point that it stops. It looks to me that you don't need to use a kinetic constraint for illite but rather set it in equilibrium with the fluid in your system. I set your fluid to be in equilibrium with illite by swapping it for Al+++ in your Initial pane and removed the kinetic mineral from the Reactants pane. This fixes the component concentration of Al+++ to be in equilibrium to illite. Running the simulation, I see very similar results between the two simulations and there's no issues with running the model to completion. Please see more information about swapping in section 2 Configuring the Programs of the GWB Essentials User Guide. Hope this helps, Jia

Attached please find my calculations of log K for ulexite and searlesite. I'm troubled by the fact that Ulexite log K is higher than that of Borax even though it is less soluble. Some solubility data is present for Ulexite. Checking log K calculated from delta G of reaction against a K calculated from solubility does not yield good agreement. I feel like I am overlooking something. Haven't found any solubility data on searlesite so nothing to check against. Data are yours to use if you'd like however I am still seeking correction or confirmation. Happy modeling! Curtis P Ulexite Calcs K.docx

Hi Jia, An update: we tried to delete quartz and k-feldspar from the reactant system, change halite to kinetic mineral, and even lower the reaction rate of illite by two orders of magnitude, but that still didn’t solve the convergence issue. So far, only excluding illite (by setting the reaction rate to zero) can solve the convergence issue. However, we would like to keep illite in the system, since it's a main component of our sample. Any insight on that? Thanks, Zhidi

Hi Jia, To provide you with a context of our fluid system, the chemistry of the initial fluid and injection (boundary) fluid are the same for the first 59 hours of the simulation, then CO2 was added into the injection water for the next 23 hours. You can tell this from the difference between fluid_1 and fluid_2 in the Fluids tab. Does this help with your further troubleshooting? Also, does it mean that the illite becomes non-reactive when you set the reaction rate of illite to zero? We know that the reaction rate of illite cannot be zero in reality. So, it would make sense to me not to set the reaction rate of illite as zero. Thanks, Zhidi

Hello Katerina, The sit activity model was added to the software in a later GWB release. The free GWB Community Edition includes the sit activity model. If you need more advanced features, you can upgrade your GWB 10 license to a GWB Subscription to get access to all the latest updates. Our special offer currently offers a 50% savings on the first year of subscription when you upgrade from an eligible license. If you are interested, please fill out our contact form to request more information. We also can provide a demo license of the latest release if you are interested in trying out the software. Best regards, Jia Wang Aqueous Solutions LLC

Hello Gregg, Glad to hear that helped. Best, Jia

Hello Zhidi, Thank you for attaching your script. To troubleshoot, I checked "Follow Output" in the Results pane and "explain on" in the Stepping dialog before running your model to get a better idea what is limiting the size of the time step in the simulation. Doing so, I noticed that the rate limiting constraint right before the model runs into the newton-raphson iteration error is due to the change in Q/K for reactant Illite. To test, I simplified your model by setting Illite to a reaction rate of 0 and was able to run your simulation to completion. I also noticed that the reaction rates for various minerals do vary quite a lot be Could you provide a bit of context regarding your fluids and simulation? I noticed that a lot of component concentrations are the same but with a few differences. Are these fluids you have created or measured? I noticed that you have added all minerals as a kinetic reaction except Halite as a simple mineral. In general, kinetic reactions are useful for reactions that are proceeding slowly but measurable over the time period of interest. I noticed that Quartz is dissolving so slowly that it's not really doing anything. If the mineral barely reacts then perhaps you do not need to consider it in your model. This can help to simplify things in terms of the kinetic reactions running through your system. We don't typically see simple minerals, which are incrementally added to the domain over the course of the simulation in a reactive transport simulation. If a mineral is in equilibrium with the initial fluid in the system, you should consider swapping it in for a component in your Initial pane. In general, it is good to check that the log Ks in the thermo database are suitable for the type of reactions occurring in your system. Hope this helps, Jia Wang Aqueous Solutions LLC

Hello everyone, I am working with GWB version 10. I need to use the database thermo_sit.tdat (The Thermochimie project's database invoking the SIT activity model). Database cannot be started after installation. Maybe the problem is an old version of GWB... Can you please advise? Thanks, Katerina

That's Jia - I really appreciate it!

Hello, I encountered a convergence error (see screenshot below) while running a reactive transport model with two boundary fluids in X1t. The model was running fine with Fluid_1 but requires “suppress all” (disable new mineral to form) to be able to run. The convergence error occurred during Fluid_2, where a significant amount of CO2(aq) was added. I also attached the X1t model file and the thermo database for your information. I look forward to hearing your feedback. Thanks, Zhidi Test_1_04232024.x1t AGI_20e_4-11-2024_debug.tdat

Hello Peter, There is theoretically nothing stopping you from overwriting a memory location. However, 'Order1', for example, is defined reactant by reactant in the Reactant class. Based on your description, it appears that you would want to use a member from the Reactant_status class instead of reactants. A member in the Reactant_status class is reported at every nodal block. Hope this helps, Jia Wang Aqueous Solutions LLC

Hello, You're welcome. I'm glad to hear that you're familiarizing yourself with TEdit. The GWB does not maintain any datasets. If you'd like to include the Zn-hydroxide reactions in thermo.tdat, simply copy and paste them from thermo.V8.R6+.tdat and save the customized dataset under a new name for your own use. Best regards, Jia