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We are attempting to use Geochemist work bench to model the radiolysis of water. We can do this by reacting in H2(aq), O2(aq) and H2O2(aq) and react out H2O(aq) using stoichiometrically balanced reaction rates. this seems to work although we have observed some very strong behavior in the calculation of solution density which we do not understand. 


We then attempted to model the isotopic evolution of the water by assuming isotopic equilibrium between H2 and H2O and O2 and H2O. but all we get is an error message stating H element is lost and the aqueous species H2(aq) and O2(aq) do not appear on the GUI.  not sure this error is related to the one above.  

I have attached the react code and the isotope dat file.


any help would be gratefully appreciated. 


isotopeno3-v2.txt 95_Level_Radiolysis-2.txt

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  • 2 weeks later...

Hello T.C. Onstott,

Thank you for attaching your thermo dataset. I noticed a couple of issues in your scripts. I noticed that in your database, water is written as H2O, however when defining the initial isotope composition of water, you added an extra (aq) at the end. In order for the software to find the species properly, the name must match between species. Also note that you are setting H2O to be reacted out of the system, there shouldn’t be any need to set its isotopic composition.

With regards to solution density, you have set your reaction path to react out water and titrate in large amounts of H2(aq) and O2(aq) through time. Since most of your reactions are decoupled, H2(aq) and O2(aq) are added into the system but not reacted, therefore, H2(aq) and O2(aq) are just accumulating in your system. As a result, the fluid density increases with the decreasing amount of solvent and large amount of dissolved solutes. 

Hope this helps,
Jia Wang

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