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Re: Failure restarting Toughreact simulation.
Hi David, in addition to renaming the save and savechem files, in the flow.inp file the INCON block must be removed or renamed, that should solve your problem. Best regards, Lennard
- Lennard
- 8 yrs ago
- TOUGHREACT
- Reported - view
Re: Pre- & Post- processors - What are their Pros and Cons?
Well, that should be similar to what I wrote: Import the data Create a rectangular zone recompute the x/y values of the rectangular zone (data/ alter/ specify equations) if necessary interpolate,…
- Lennard
- 8 yrs ago
- TOUGHREACT
- Reported - view
Re: Pre- & Post- processors - What are their Pros and Cons?
Hi Isaac, I am not sure if I have really understood your problem, but I can explain how I proceed to produce nice, coloured pictures :-). Firstly, I assume you are talking about 2D data, right?…
- Lennard
- 8 yrs ago
- TOUGHREACT
- Reported - view
Re: Helium diffusion into CO2 plume
Hello Carmen, just two guesses: trace gases can be written in the output in different units (I think partial pressure, mole fraction) which has to be chosen by igasflag in solute.inp record 7.…
- Lennard
- 8 yrs ago
- TOUGHREACT
- Reported - view
Re: Geochemical Equilibrium between 2 water compositions
Hello David, as far as I know you cannot inject two water compositions, because you have to unequivocally assign the injection water composition to each cell in solute.inp.…
- Lennard
- 8 yrs ago
- TOUGHREACT
- Reported - view
Re: Pre- & Post- processors - What are their Pros and Cons?
Dear Ella, just two short comments: I personally use TecPlot for Postprocessing and it works quite well. Maybe not best, but finally you can modify any parameter or visualisation you want.…
- Lennard
- 8 yrs ago
- TOUGHREACT
- Reported - view
Re: Initial Geochemical Equilibrium between Minerals and Brine
The continuous mineral changes depend less on the brine composition, but rather on the primary mineral composition. If these are not (partially) stable against each other, they will continue to react,…
- Lennard
- 9 yrs ago
- 1
- TOUGHREACT
- Reported - view
Re: Species appear two times in time.out
Hi Jaeshik, you could also print out all of your Fe containing secondary species in plot.out and sum up all Fe(II) and Fe(III) species separately. This is a little laborious work,…
- Lennard
- 9 yrs ago
- TOUGHREACT
- Reported - view
Re: Initial Geochemical Equilibrium between Minerals and Brine
Hi Luanjing, you simply use your inputfiles of mineralogy, kinetic reactions, initial water composition, and initial pressure and temperature, which you probably have already created for your…
- Lennard
- 9 yrs ago
- 2
- TOUGHREACT
- Reported - view
STIMAX parameter: Which ionic strength is considered?

Dear all, I have a question concerning the STIMAX parameter in the solute.inp file in record 3. As described in the TOUGHREACT V3.0 manual, STIMAX acts as:…
- Lennard
- 9 yrs ago
- 1reply
- 978
- TOUGHREACT
Re: Is there a limitation in the number of grid blocks to be printed out?
Hi Jaeshik, you can simply define the times of output in the flow.inp file. Then the spatial profiles of the components specified in solute.inp are written in the plot.out and solid.…
- Lennard
- 9 yrs ago
- TOUGHREACT
- Reported - view
Re: Mass Balance for trace gases in TOUGHREACT V3-OMP
Dear all, I believe, I have found the reason for my mismatch observation. Obviously, it is connected with the formation of the dry-out zone. During the desiccation of a grid cell,…
- Lennard
- 9 yrs ago
- TOUGHREACT
- Reported - view
How to handle time step control for proper chemistry computation?

Dear all, I am struggling with some Toughreact basics and maybe some of you can explain me shortly how to handle the time step control in a proper way to avoid mistakes and miscalculations.…
- Lennard
- 9 yrs ago
- 635
- TOUGHREACT
Re: restart with surface complexation
Hi Anthony, I did no simulations yet including surface complexation, but it happened several times to me that I forgot to remove the INCON block in the flow.inp file for restart runs.…
- Lennard
- 9 yrs ago
- TOUGHREACT
- Reported - view
Re: Mass Balance for trace gases in TOUGHREACT V3-OMP
Hi Eric, thanks for your response! I will check the courant number, although I already limited the timesteps to 100s. One additional thing I was wondering about in the mass balance file is the…
- Lennard
- 9 yrs ago
- TOUGHREACT
- Reported - view
Mass Balance for trace gases in TOUGHREACT V3-OMP

Dear colleagues, I stumbled about a little problem concerning the mass balance for trace gases using the new TOUGHREACT V3-OMP version. I am simulating the injection of CO2 containing trace gases…
- Lennard
- 9 yrs ago
- 4replies
- 960
- 1
- TOUGHREACT
Re: Changing boundary condition for chemistry in EOS3, TOUGHREACT
Dear Mapek, I would suggest to let your simulation run until your change point, then change the composition of your boundary cell manually in the savechem=inchem file,…
- Lennard
- 9 yrs ago
- TOUGHREACT
- Reported - view
Re: Boundary water
Hi Luanjing, yes, this is correct. I assume, you chose the composition of the boundary water to be at equilibrium with CO2 under the prevailing condition?
- Lennard
- 10 yrs ago
- TOUGHREACT
- Reported - view
Re: Timestep problems while including O2(g) in calculations (V3-OMP / ECO2N)
Hello Nic, thank you for your comments! It seems, as if there is a real limitation with this very small oxygen activities and the equilibrium between O2(aq) and O2(g).…
- Lennard
- 10 yrs ago
- TOUGHREACT
- Reported - view
Re: Timestep problems while including O2(g) in calculations (V3-OMP / ECO2N)
Hi Nic, thank you for your response, but I believe that the notations in the chemical.inp file are correct: hence it is not yet the presence of O2(g), but simply the including in the calculations…
- Lennard
- 10 yrs ago
- TOUGHREACT
- Reported - view
Timestep problems while including O2(g) in calculations (V3-OMP / ECO2N)

Hello everybody, I have found the next problem for you to resolve :-). I am using Toughreact V3.0-OMP, but the problem would appear with V2, too, I assume.…
- Lennard
- 10 yrs ago
- 4replies
- 1,297
- 1
- TOUGHREACT
Re: Questions on aqueous kinetics, Sample Problem 10.
The answer to my question 4 is as follows. In the Toughreact V3-OMP manual - Draft (p. 37) the listing sequence is irkaq_typ, rkaq_logK, rkaq_cf (which is correct),…
- Lennard
- 10 yrs ago
- TOUGHREACT
- Reported - view
Re: Questions on aqueous kinetics, Sample Problem 10.
One addendum: If I artificially change the value for the equilibrium constant from 31.076 to 2.0 or smaller, then the simulation runs. At values between 2.0 and 25.…
- Lennard
- 10 yrs ago
- TOUGHREACT
- Reported - view
Re: Role of ico2h2o and mass balance
Hello Dirk, unfortunately I cannot answer your questions, but I encountered some mass balance problems with CO2, too. Maybe you can find some hints where to look at your simulation to find the…
- Lennard
- 10 yrs ago
- TOUGHREACT
- Reported - view
Questions on aqueous kinetics, Sample Problem 10.

Hello everybody, I have some questions concerning the representation of aqueous kinetics reactions and especially the sample problem 10 from the Toughreact V3-OMP description. 1) In table 1.10-2 (p.…
- Lennard
- 10 yrs ago
- 2replies
- 746
- TOUGHREACT

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