TOUGHREACT Category

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…

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…

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.…

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…

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…

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…

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.…

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:…

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…

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.…

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…

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:…