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Should we buy the Executable or Source version?
Hello everyone, In the upcoming days, my research group is planing to buy a TOUGHREACT license to model reactive transport of acid mine drainage from abandoned coal mines,…
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MINFLAG units
I'm doing TOUGHREACT simulations. For the kdd_min.tec file, MINFLAG I used 'Change of mineral abundance in mol/m3 medium'. I don't know what this 'medium' mean.…
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Pressure loss
Hello, I am using TOUGHREACT to model a core-flood experiment. One end is closed and has CO2 and/or brine injected in and the other is set to be an inactive node to simulate the constant pressure at…
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Is it possible to compute a simulation with OH- as primary species?
Dear all, I would like to know if it is possible to compute a simulation by using a database with OH- as primary species. I used the kswitch utility in order to switch a database with H+ to OH- as…
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Cells with time-dependent concentration?
Hi, I found that time-dependant boundary conditions in flow are possible in TOUGH2 by using FOFT and GOFT blocks, but is it also possible to have a time-dependent concentration at certain element?…
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Time stepping with 'infinite volume' boundaries
Hello, I was wondering if you all could help me understand the time stepping of a soil model I’m building. I would like to model annual soil carbonate formation and dissolution dynamics in a soil.…
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salt, chemistry and permeability reduction in ECO2N
I am trying to simulate salt precipitation and corresponding permeability reduction upon CO2 injection using the ECO2N EOS in TOUGHREACT. Initially without chemistry.…
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How we can define a reaction with two minerals (such as reaction 1) in Toughreact’s thermodynamic database?
I am trying to simulate the precipitation of uraninite using reactive mass transport modeling. In my reactive transport model, Uraninite precipitates through the following reaction:…
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The reactive portion of the model seems not to run
Hi! I'm a new user of this interesting forum. I'm trying to simulate a diagenetic process by using PetraSim 5.4 (TOUGHREACT and EOS3). Therefore, for each new simulation,…
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The simulation of the general three types of boundaries
Dear Sir or Madam, I just want to simulate the general three types of boundaries (without any specific cases) in the inlet end: Dirichlet, Neumann, and Robin.…
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no runlog.out file for error
Hi everyone, I am a beginner using toughreact. Currently, I am building up a 3 layered single phase model. After I built up everything, the model stop running after 1.8 seconds and shows me error.…
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CEC: cation exchange capacity (meq/100 g of solid).
In ToughReact, does the cation exchange capacity have the time vector?Does it represents meq/100 g of solid/s?
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Convergence problem for the surface complexation model
Dear Sir or Madam, Sorry to disturb you. I am Lang. I created a 1D transport model with surface complexation. I found it could not achieve convergence,…
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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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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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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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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 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:…