TOUGHREACT Category

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…

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.…

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…

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…

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,…

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:…

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…

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.…

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).…

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.…

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.…

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…

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…

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:…

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…

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…

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.…

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.…

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…

'nkdd' field in TOUGHREACT input file

Hi- I participated 2014 TOUGH(REACT) short course and new to here. I am using PetraSim only to generate basic input files and modify them to run on our university's cluster computer (PetraSim…

Changing boundary condition for chemistry in EOS3, TOUGHREACT

Dear all, I would appreciate it very much any help with the following: In the problem I model I use constant concentration chemical boundary condition,…

Restart problem

Hello, I am running a series of simulations which were running well until the last restart. With the most recent restart, when I wish to restart the program immediately stops and gives this error…

Convert TOUGHREACT output to Tecplot readable output

Has someone generated a utility to convert TOUGHREACT output files into files that are readable by TECPLOT? I found the EXT utility for converting TOUGH2 output into TECPLOT-formatted files,…

Boundary water

Hi all, I'm modeling CO2 underground injection and we are injection a mixture of brine and supercritical CO2. Under the system pressure and temperature and the injection rates,…

version of shared libraries

I just tested the Linux executable of TOUGHREACTv3 on our Linux cluster and I got the following error message before it crushed: /home/ycda/bin/treactv3omp_eos1_linux_intel: /vend/intel/intel_cc_10.…