Aditya-Puru

Please let us know if there is a way to execute the above sequence of command from item 2.

Thanks for all the help Jia , I was able to run GWB plugin successfully. But I realize that I cannot get results at specific time steps. So I am implementing ChemPlugin. Item 1 : I have successfully implemented ChemPlugin and I can get the results. But I am not able to produce the gtplot from the code. I couldn't find any thing for plotting results of reactive transport, I am using following code for that purpose: for c in cp: c.PlotHeader("RTm06.gtp") c.PlotBlock() while True: deltat = 1e99 for c in cp: deltat = min(deltat, c.ReportTimeStep()) for c in cp: if c.AdvanceTimeStep(deltat😞 end_run(0) for c in cp: if c.AdvanceTransport(): end_run(-1) for c in cp: if c.AdvanceChemical(): end_run(-1) for c in cp: c.PlotBlock() If I run the file "RTm06.gtp" produced from code it says file is not in correct format. Please tell me how I can get a gtplot for reactive transport. Item 2: As I was trying to implement the frumkin model following code serves my purpose but results are same as kd approach. Can you please point out the error here and how I can resolve it. Here for each new time step first I am calculating the concentration of a species, then I am calculating new logk value and then configuring that value to each chemplugin instance. Please tell me what is wrong here and how I can implement the same. import math while True: deltat = 1e99 for c in cp: deltat = min(deltat, c.ReportTimeStep()) for c in cp: if c.AdvanceTimeStep(deltat😞 end_run(0) for c in cp: if c.AdvanceTransport(): end_run(-1) for c in cp: if c.AdvanceChemical(): end_run(-1) for c in range(20,30😞 conc = 0 conc += cp[c].Report("concentration surf_species", "mmol")[2] print(conc) a = 6.947 * 10**-5 * math.exp(-6.164 * (conc/40)) for c in cp: c.Config("alter >(s)FeOAg logK = {a}")

Thanks for the reply Jia, Item 1. I want to use surface species after some time has passed in simulation (much better if we can do such that, if some other surface species goes below certain amount. for e.g. use species 1 initially and when the conc. goes below 5mmol use species 2.) Item 2. Apologies for not making it more clear. Basically we can fix the CO2 fugacity in reactants tab but it fixes the fugacity to atmospheric CO2 (~42pa) how can we change that. It would be very helpful if you could provide a example file for x1t using GWBplugin. I can retrieve results from react app using GWBplugin but not from x1t. Following is my python code which doesn't yield any output. # import GWBplugin class from GWBplugin import * # create the plug-in object myGWBrun = GWBplugin() # start the GWB program if myGWBrun.initialize("x1t","","-nocd"): print("Beginning run.") cmds = ['data = thermo no resin.tdat verify', "conductivity = conductivity-USGS.dat", "interval start at 0 day, fluid = fluid_1", "time end at 10 day", "length = 10 cm", "discharge start = 1 cm/hr", "scope = initial", " H2O = 1 free kg", " Na+ = .05 mmol", " balance on Cl-", " pH = 7", "scope = fluid_1", " H2O = 1 free kg", " Na+ = .05 mmol", " balance on Cl-", " pH = 7", "scope", "react .05 mmol of HCl", ] for cmd in cmds: myGWBrun.exec_cmd(cmd) print("Finished run.\n") #retrieve results pH = myGWBrun.results("pH","",3)[0] print(pH)

Hi, Is there any updates on this? Thanks

Hi Jia, Any help would be appreciated, we are kind of stuck on it. Thank you so much.

Hey Jia, Thanks for the response. No, those variables change as the sorption increases. Is there a way I can use some python plugins to iterate over this process and approximate Frumkin Model. Few more doubts: 1. If I want to run a simulation in x1T for 5 years and after that add another reactant to it and run for 5 more years how can I do that? 2. I have set HCO3- as charge balance species and I want to fix the CO2 content in system around 4200 pa, how can I do that? 3. While using x1t how can we provide impulse inputs in reactants tab without adding reactant as kinetic species. 4. Please also let me know any alternatives of pickup command function for x1t. Thanks and Regards, Aditya

Hello there, I want to study the effect of surface coverage on adsorption. How can I implement Frumkin model for this purpose? Frumkin model is defined like this: Frumkin equation, the concentration ratio (apparent constant) K defined by the mass-action law is formulated as K = K0 exp{−rθ/(RT )} , where K0 is the “intrinsic” equilibrium constant, θ is the surface coverage, and r is the lateral interaction constant. If the sign of r is positive, Eq. (1) describes that the mass-action relation K decreases exponentially with increasing surface coverage θ ; that is, there is suppression of adsorption with increasing ion loading. In contrast, with decreasing surface coverage, the exponential term approaches 1, and the mass-action relation K becomes equal to K0, a constant.

Hello, We are working on capturing some cations using the montmorillonite mineral and modeling it on react. The fluid has a high concentration of sodium which the mineral is supposed to capture. The surface data has been attached which has been developed to capture sodium ions according to three different sites as was the case in the same FeOH data files. The thermo.tdat file has been attached with the added mineral being used in the system along with the surface data file and x1t file. The issue is we have tried a multitude of combinations of concentration of ions but still encountering convergence issues. The main aim is to have high sodium concentrations in the fluid for the mineral to capture the ions when the fluid flows through the aquifer. Please find all the necessary files attached. Thank You Montmorillonite_capture.sdat thermo (2).tdat Montmorillonite.x1t

Hello, Montmorillonite in the database of GWB has a default molar volume of 0. Is there a reason behind it and is there the possibility that this factor might cause errors in complex modelling problems. If yes what is the most probable volume that should be used? Thanks.

Hello, I am modelling sorption of cations on a custom made surface species. In case of 30 nodes model is behaving perfectly. And for better resolution when we are running with 300 nodes by using relative quantities like (mmol/cm3), the sorption reduces drastically. Please let me know what could be the possible reason and how can we eliminate this inconsistent behaviour. One thing I noticed while doing sensitivity analysis is that, in Initial pane if we have one component in mmol, changing the number of nodes but keeping that component amount same gives different output. Please explain this. Thanks.

Thanks for the response, In that case what could be the best way to introduce CO2 into the system, I want to study the effect of weathering when rainwater forms carbonic acid with CO2 in atmosphere. Thanks again.

Hello, I want to use the equation feature of surface area of a reactant. What could be syntax for the attached equation (SSA - specific surface area, d = particle diameter)? Also how can we do the same in case we have time in our equation? I looked in the guides but couldn't find any examples for this. Thanks.

Hii, I have to build an X1t model in which rainwater in contact with atmospheric CO2 is coming into the system. But at the same time HCO3- is also our ion of interest so we don't want to swap it for CO2. How can we specify both CO2 and HCO3- in fluids tab? Also after making CO2 fixed in reactant tab on what value it is fixed, and does specifying the amount of CO2 in fluids tab and then fixing the value in reactants tab, fixes it to the specified value? It throws multiple charge balance errors when we specify CO2(g) in fluid stream, is there any quick fix to that? Thanks.

Thanks a lot, that does help.

When performing surface complexation, we have a sorbing surface and basis surface species. The basis surface species are formed after some reactions that have been input in the data base. At time t=0 there is some concentration of basis surface species present in the aquifer which should not be possible given at t=0 no reaction has taken place. In the attached screenshot for the file 3metals.x1t, in the initial phase there is 1e-12mmolal of Hg+. Given this how do we have FeOHg+ of the magnitude 2e-5 in the system. Where does the extra mercury ion come from to form the complex species if none was there at t=0.