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Different results

Pia Lois

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I have noted a problem with my simulations using react. Im trying to simulate a dissolution of minerals in a short period of time. If i change the order or kinetic minerals the results are differents. If i put first the magnetite with the fasted rate, the program converge, but it almost didnt react. If i put first other mineral, like albite with a lower rate, the program didn´t finish the path. One of my objectives is look on the speciation of Fe, for that reason i add the Fe(0) like Fe(aq) at the thermo.dat (Ive attached script and the data base too).

Could you help me? Which order is the correct on reactants?



Pía Lois



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Hi Pia,


It looks like there is an issue when you rearrange the order of kinetic reactants (by dragging), then run your model. If you open two saved scripts that are identical except for the order in which kinetic minerals appear, however, there should be no difference in the results. Can you confirm this?




Brian Farrell

Aqueous Solutions LLC

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Hi Brian,


I suppossed that if i changed the order, the result should be the same, but it doesn´t. If i arrange the reactant, sometimes the program doesn´t converge. I dont know if a problem on my computer or if there ir a correct order on reactants.





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Hi Pia,


The order does not matter in principle. There is a bug that arises when you change the order of reactants using the GUI, then run a model. If you open a saved model without reordering reactants, however, you shouldn't have a problem.


Here is an example based on the Ostwald ripening example in the Geochemical and Biogeochemical Reaction Modeling text. Open and run either model (the reactants appear in a different order) and you will get the exact same result. If you change the order after the example is opened, however, you will run into the problem.


Until the issue is fixed, you should avoid rearranging reactants using the GUI, then running your model. If you need to do this, then you should save your model, close it, and reopen it so that it will run properly. Or you can add and remove reactants using the command pane.





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