Initializing simulation with sorbed species

First, this is my first foray into building up my own TOUGHREACT simulations, so I apologize if this is a question I should have figured out by reading the manual more closely.  I'm trying to set the initial conditions for my simulation to include species sorbed to mineral surface in the presence of a single liquid phase.  What's the best way to set this up? 

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  • Hi Mikey,

    Check out TOUGHREACT Example Problem 10. It is a 1-D problem with some surface complexes (as primary species) as well as aqueous kinetics and redox.


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  • Thanks for the tip, Eric!

    I looked at this example problem, which certainly helped, but I still have a couple of more questions.  I'll try to describe my interpretation of how the input files were set up for this case, and you can tell me where I'm not quite getting it right.

    It looks like two additional primary aqueous species (hfo_soh and hfo_woh) were added to the thermodynamic database with zero ion effectiveness, zero charge, and zero molecular weight.  Surface complexes involving these species were also added to the database.  These species were also added in the primary aqueous species list and the surface adsorption zones of chemical.inp.  For the latter, IEQUIL is set to 0, meaning the initial equilibration with the Fe and other trace metals given in the aqueous solution will be calculated by TOUGHREACT.  

    I guess my only questions (if I'm correct in my assessment above) are about the number inputted for these species in the Initial Water concentrations.  I see why you would include a small amount (0.1E-7) for CGUESS, but why 1.0 for CTOT?  Also,  are the 0 values for a0, charge, and molecular weight in the thermodynamic database ignored, or does that trigger another flag elsewhere?

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