How to calculate what portion of a constituent adsorbs.

Hello there,

I ran a 1-cell chemical initialization simulation that includes surface complexation for 1000 years. For some constituents such as Cr, the total sorbed moles are more than their initial molality defined in the chemical.inp file. I changed the sorption site density values for surface primary species (i.e., hfo-soh and hfo-woh), and the sorbed moles for Cr and other constituents were significantly changed.

So, I wonder how I can calculate what portion of a chemical constituent adsorbs or desorbs.

I should mention that I have tried multiple small timesteps to ensure the results were not impacted by the numerical solver.

I included snapshots of the initial water input and the end of the simulation output in chdump.out.



3 replies

    • Babak_shabani
    • 1 yr ago
    • Reported - view

    Hi   Eric Sonnenthal ,

    Would you mind helping with this? 


    • Mikey_Hannon
    • 1 yr ago
    • Reported - view

    Eric Sonnenthal or Nic, can either of you guys help us get to the bottom of this? We're struggling more than we should trying to figure out how to quantify the mass of a sorbed substance, and I'm guessing we're just overlooking a feature that's already in the code.

    Thanks in advance!

    • TOUGHREACT Developer
    • Eric_Sonnenthal
    • 1 yr ago
    • Reported - view

    Hi Mikey,

    It looks like it is calculated in each time step, but I don't see where the cumulative amount is saved. I'll look into it. 


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