Export data before equilibrium calculations


Dear All,

Is it possible to access to data before equilibrium calculations? For better understanding, consider a situation we have some kinetic reactions as well as equilibrium reactions. Based on my understanding, after kinetic calculations, the solution is equilibrated. Is there any way to access to data such as SI, activities, ... just after kinetic calculations and before equilibrium calculations?

Kind regards,


I don't know that it is a good idea, but you could do the calculation in two steps. First include only the KINETICS, then include the other reactions. You will get a different answer than when you include them all together, because the solution compositions will be different at the intermediate points of the kinetic integration. Normally, increments in reaction are followed by equilibration with equilibrium phases, exchange, etc. The integration method performs calculations for several increments with equilibrium to calculate the overall kinetic reaction for the specified time interval for the calculation.

Thank you very much David for your immediate answer.

One thing that came to mind was that we can do back calculations as it is possible to access changes in the phases (for example, d_Calcite, d_Dolomite). By doing back calculation using changes in each phase, we can find the solution before equilibrium calculation, possibly.

I just wondering weather there is a simpler way for that or not. Specifically, I want to plot Saturation Index vs time before equilibrium calculations in each time step.

I think that calculation would be the same as the amount of kinetic reaction that occurred (KIN_DELTA Basic function).


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