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Modelling the incongruent dissolution
Hi all, I'm trying to simulate CSH(Ca-Si-H2O) dissolution, which is usually considered as an incongruent solubility behavior. I'm thinking how to simulate the reaction of CSH with high Ca/Si ratio…
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Failure to set up a constant boundary concentration by input a large volume in the first cell
Dear Sir or Madam, Sorry to disturb you. I set up a simple 1-D contaminant transport model using TOUGHREACT v3.0 following the 8.1 Problem 1 – Aqueous Transport with Adsorption (Linear Kd) and Decay…
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Effect of the diffusion coefficient(D0) on the TOUGHREACT
Dear Sir or Madam, Sorry to disturb you. I found a problem when I run the example model in the 8.1 Problem 1 – Aqueous Transport with Adsorption (Linear Kd) and Decay (EOS9) in TOUGHREACT User Guide…
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Dirichlet and Robin Boundary problem
Dear Sir or Madam, Sorry to disturb you. I am setting up a very simple 1-D contaminant transport model. And I was wondering if I just apply the boundary water with a injection concentration C0 to…
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Setting Boundary Conditions in Toughreact
Hello All I know how to impose Dirichlet and Neumann conditions for a single column volume like A in my sketch (one dimensional case). In the image, the blue cell represents a injection block.…
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Problem on the number of grid blocks for time evolution > 15
Dear Sir or Madam, I am sorry to disturb you. I wanted to print out 60 grid blocks for time evolution printout. And I just listed all the grid numbers in several lines (15 in every line) in the…
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The discrepancy between numerical solution and analytical solution
Dear Sir of Madam, When I run the simple 1D advection-dispersion model with Kd adsorption, I found there is a difference between the numerical solution and analytical solution.…
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Difference between surface area for sorption and initial mineral reactive surface area
Hi, everyone, I am confused by the concepts of S_AREA (surface area for sorption) and AMIN (initial mineral reactive surface area) If I choose IFLAG=0 and IMFLG=0 and only one mineral for the…
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Concepts of cation exchange, surface complex, inner-sphere and outer-sphere complex
Hello, everyone, I am confused by the concepts of cation exchange, surface complex, inner-sphere and outer-sphere complex now. I found the sorption mechanisms are inner-sphere and outer-sphere…
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Problem with runlog.out file size
Hello: I'm working with toughreact 2.29 in a cluster, and i have noticed that the "runlog.out" file is the output file of higher size (even higher that "flow.out"). To the point that is an issue.…
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Helium diffusion into CO2 plume
Hi, I am running toughreact V3 example problem 5 with diffusion switched on and helium added to the fluid and CO2 phase. During and after CO2 injection i expect the helium to diffuse into the CO2…
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toughreact groundwater flow direaction
hi,!! l use the toughreact v1.2 but l don't know how to set the direction of groundwater flow?? the following is my model condisions - toughreact v 1.2 eco2n - 60*60*40(cube type) - one injection…
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Geochemical Equilibrium between 2 water compositions
Hello: I understand how to obtain the speciation of one water composition in one grid block for a given thermodynamic conditions. But I want to know if it's possible to obtain the geochemical…
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Reactive surface area on surface complex
Hi, everyone, I am confused by the concepts of S_AREA (surface area for sorption) and AMIN (initial mineral reactive surface area) If I choose IFLAG=0 and IMFLG=0.…
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MOPR(1) = 4 (constant velocity)
Hi, I know most of simulation uses the first option of MOPR(1) as 0: reactive transport or 2: only flow with no chemical reaction but when do we use 4:…
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Simulate the cation exchange and surface complex between heavy metal and clay
Hello, everyone. I am trying to simulate the cation exchange and surface complex in clay. However, my simulation results are very strange. Could someone please help me figure out how to how to…
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Cation exchange and surface complex input files
Hello everyone, I'm simulating the cation exchange and surface complex between Eu+3 and clay, and I found only the 8.2 problem 2 and 8.10 problem 10 in TOUGHREACT v2.…
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Convergence problem in initialization of water composition
Hello, everyone, When I run my TOUGHREACT model, the runlog.out file displayed "ERROR (convergence problem in initialization of water composition) Please adjust convergence criteria regarding…
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tracer diffusion in CO2
Hi I am modelling Helium diffusing from formation water into injected CO2 (with the ECO2N module in toughreact v3). However I am unsure about how the diffusion coefficient for He in CO2 is set in…
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How to simulate the surface complex in PetraSim
Hello, everyone, Sorry to disturb you. I wanted to simulate the surface complex between aqueous Europium+3 and -S-sOH and -S-wOH (the defined group) in clay.…
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How to implement a linear thermal gradient?
Greetings: I'm trying to impose a linear thermal gradient over time, i have seen elsewhere that one way to kept the temperature constant is by specifying high densities (1E15 kg/m3) in all the…
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How to define the tortuosity in TOUGHREACT
Hi. I am confused by the concept of the tortuosity. I found it was defined as is the ratio of the average length of the flow paths through the medium to the straight-line length across the medium…
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How to calculate the mechanical dispersion in TOUGHREACT
Hello. I am inquiring about how to know the mechanical dispersion in the PetraSim/TOUGH. When I input the diffusion coefficient and tortuosity/porosity,…
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how to stop overwriting output file of concentration everytime
Hey everyone, I set to monitor chemical concentrations for two specific elements in solute.inp. Like this: Writing control variables [7i5]: 1 2 2 4 0 1 1 ! NWTI,NWNOD,NWCOM,NWMIN,IWCOMT,iconflag(=1:…
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Species appear two times in time.out
Hi, I have a problem in reading result file. Some primary species in <time.out> appear two times; one column with the header of "t_xxx" and the other start with just "xxx" without "t_" ahead.…