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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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Pre- & Post- processors - What are their Pros and Cons?
Greetings I need to develop reactive-transport models with TOUGHREACT and run simulations as part of a project on "subsurface barrier formation as a CO2 leakage mitigation and remediation…
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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 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 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 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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Two time steps with restart gives different results than one without restart
Hello, Do you know why a restart during 6 hours (for example) after one time step (6 hours for example) is different from one time step of 12 hours? In my simulation with eos4,…
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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.…
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Mineral volume fraction greater than 1 in outsolid.dat
Hello, I have a problem with TOUGHREACT PITZER. I'm running a model with calcite, anhydrite and dolomite whose initial volume fractions are 0.99, 0 and 0.01 respectively.…
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Difference between 'e' and 'd' in power expression
Hi, it might be a minor problem though (because I am a newbie to scripting), Sometimes the power expressions are written in 'd', not 'e' (e.g. 1.0d-9, not 1.0e-9 especially in DIFUN filed).…
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Initial Geochemical Equilibrium between Minerals and Brine
Hello there, I'm simulating CO2 injection into sandstone aquifer of synthetic brine, NaCl. I've read in several papers in which TOUGHREACT w/ ECO2N is used and something is mentioned like "batch…
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Documentation on the Numerical Aspects in Forming and Solving the Equations
Hello, There are many papers on Toughreact but I am searching for a documentation/paper on forming the equations i.e. accumulation, convection, reaction terms and solving these equations.…
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Cooling cell
Hello and thanks for maintaining this forum, very useful indeed. I am running a variation of the 5 spot problem in Toughreact. Essentially this is a polygonal mesh and there is a 10 meter high…
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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:…
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Is there a limitation in the number of grid blocks to be printed out?
Hi- I ran two simulations with different number of grid blocks to be printed out in 'time.out' The first case with 10 grid blocks had no problem at all but the other one with 100 blocks encountered…
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TOUGHREACT ECO2N
Hi, I'm quite new in using TOUGHREACT. Can anyone please clarify one question I've been having for quite a while now? The system I'm trying to model is just simple mixing between brine defined by the…
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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.…
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restart with surface complexation
Hello, I have been trying to run a restart with surface complexation. First, I get an error like that: "Restart time in INCHEM file is not the same as starting time for flow calculations. timetot= 3.…
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zero flux for ions at boundary condition
Hello, When simulating a drying process of a porous media it is possible in TOUGH2 to apply a capillary pressure at the boundary condition. However, when doing such a simulation with a porous media…
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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…