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Optimizing kinetic parameters to fit experimental data

Vivek Patil

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I have an experimental data set of calcite precipitation kinetics. I want to model it in REACT using kinetic equations for two reactions: surface precipitation of CaCO3 and conversion of bicarbonate to CO2(g). I want to optimize the values for various kinetic parameters (different rate constants, surface area etc) in these two reactions, such the combined outcome matches measured values from my dataset. 

Are there any ways to apply some kind of optimization algorithms within GWB? Or is this something that I'll have to do externally? I am using GWB 9.0.

Thanks in advance!


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  • 4 weeks later...

Hi Vivek

We also fit experimental data with GWB but the only way to do that is through manual calibration. We start with literature values for the rate constants and then use the surface area for calibration. You should also play around with the CO2 buffer as there might be some buildup of CO2 in the experiment I assume.



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