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Re: Setting up initial water chemistry
@Michael Plampin Hi Mike, in the water composition block, there is a typo, change mg+1 to mg+2, and it should work. Cheers - Nic
- Nic
- 5 yrs ago
- TOUGHREACT
- Reported - view
Re: Setting up initial water chemistry
Check that your chemical.inp file is free of invisible special characters. When I try to open it, it shows the Cl charge and some of the "+" characters in the exponent fields as "?…
- Nic
- 5 yrs ago
- 1
- TOUGHREACT
- Reported - view
Re: How to simulate the surface complex in PetraSim
Hi Lang, the initial concentration of S-SOH is internally computed from input site sensity (mol_sites/m2, entered on the primary S-SOH species record) and sorption surface area (in cm2/g or m2/m3,…
- Nic
- 8 yrs ago
- 1
- TOUGHREACT
- Reported - view
Re: TOUGHREACT ECO2N
Hi Alex, there is no injection gas zone option with toughreact V2. However you can still approximate this by adding an infinitely large grid block to the MESH (a gas boundary block),…
- Nic
- 8 yrs ago
- TOUGHREACT
- Reported - view
Re: TOUGHREACT ECO2N
Pre-V3 versions did not have he capability to inject trace gases with the main gas (CO2 here). So with V3 you are correct to include H2S and SO2 as gases (not as an injected brine).…
- Nic
- 8 yrs ago
- TOUGHREACT
- Reported - view
Re: STIMAX parameter: Which ionic strength is considered?
Hi Lennard, STIMAX always applies to the true ionic strength, which is always function of concentrations of ionic species only, including primaries and secondaries.…
- Nic
- 8 yrs ago
- TOUGHREACT
- Reported - view
Re: Timestep problems while including O2(g) in calculations (V3-OMP / ECO2N)
In your gas input block above, you are specifying a system with O2 initially at equilibrium with the water. Because O2(aq) is used as a primary redox species in the database,…
- Nic
- 9 yrs ago
- TOUGHREACT
- Reported - view
Re: Timestep problems while including O2(g) in calculations (V3-OMP / ECO2N)
In the initial gas zones in chemical.inp, make sure you enter the O2 amount as a mole fraction (same as volume fraction). In the gas zones, the initial main gas (CO2) amount is entered as a partial…
- Nic
- 9 yrs ago
- TOUGHREACT
- Reported - view
Re: Prescribed boundary conditions for chemistry but constant flow rate BCs for flow
Yes, this is typically how it is done. Specify zero surface area for each mineral in the non-reactive mineral zone, and/or IKIN=2 (after the initial volume entry) to make each mineral unreactive.
- Nic
- 10 yrs ago
- TOUGHREACT
- Reported - view
Re: Prescribed boundary conditions for chemistry but constant flow rate BCs for flow
If you set an injection boundary (prescribed flow rate), the pressure may change if permeability changes with reaction, but the injection composition should remain constant if the injection…
- Nic
- 10 yrs ago
- TOUGHREACT
- Reported - view
Re: Role of ico2h2o and mass balance
With TOUGHREACT-ECO2N, the "flow" module takes care of the flow, transport, and phase partitioning for the CO2-H2O-NaCl system. This "flow" module (ECO2N) is sequentially coupled to the "reaction"…
- Nic
- 10 yrs ago
- TOUGHREACT
- Reported - view
Re: Link error - ToughreactV3.0
This sound like the array dimensions are too large for your system, which could be the case if you increased the array dimensions from the original distributed version (60,…
- Nic
- 10 yrs ago
- TOUGHREACT
- Reported - view
Re: what if a primary species is not defined in the database?
A singular matrix reflects an overdetermined system. This could be trying to equilibrate the fluid with two identical or nearly identical phases (e.g. Quartz and amorphous silica,…
- Nic
- 11 yrs ago
- TOUGHREACT
- Reported - view
Re: What does negative H+ concentration mean in TOUGHREACT?
The TOTAL H+ concentration (numerical balance) is negative in alkaline systems, because the (true) concentration of OH- dominates over the (true) concentration of H+.…
- Nic
- 11 yrs ago
- 1
- TOUGHREACT
- Reported - view
Re: what if a primary species is not defined in the database?
Toughreact does not require a charge-balanced input water composition. Any imbalance is carried along during simulations (like a conservative species, changing only when water is evaporated or…
- Nic
- 11 yrs ago
- TOUGHREACT
- Reported - view
Re: what if a primary species is not defined in the database?
In your case you need to enter the total concentration of Fe (with ICON=1). The true concentration of the actual primary species (and of all secondary species) will then be computed by toughreact…
- Nic
- 11 yrs ago
- TOUGHREACT
- Reported - view
Re: what if a primary species is not defined in the database?
If a component (e.g., carbon or sulfur) is included in the database with a primary species (say, HCO3- or HS-, respectively) that looks different from the species you are considering (say,…
- Nic
- 11 yrs ago
- TOUGHREACT
- Reported - view

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