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mutationpp / Mutationpp

The MUlticomponent Thermodynamic And Transport library for IONized gases in C++
GNU Lesser General Public License v3.0
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Derivatives of Net Production Rates w.r.t. Temperature #129

Open koendev opened 4 years ago

koendev commented 4 years ago

Hi,

The Kinetics header file provides the Jacobian of the species net production rates w.r.t. the species densities, which is very useful. Does something similar exist for the derivatives w.r.t. the temperature? If not, are there any plans to implement this in the future?

Thank you for your help! Koen Devesse

grgbellasvki commented 4 years ago

Dear Koen,

The derivatives of the Arrhenius kf with respect to temperature is already available in the code for the one-temperature model. You can find it in RateLaws.h:77 and the function is called derivative. If this is what you need, let us know if you need help on how to access this function.

For multi-temperature model it is not available, but it may be available in the future.

koendev commented 4 years ago

Dear,

Thank you for your reply! I'm sorry it took me so long to respond.

Having the derivatives for the kf would indeed be enough for me to do what I need! If you could help me on how to use that function, that would be great, as I don't understand what the different inputs are. I guess the kf themselves can be found through the functions forward- and backwardRateCoefficients, with multidimensional double arrays as inputs, correct?

Finally, is there also a way to easily access all the stochiometric coefficients for all the species and all the reactions? I would also need those, but I don't see an easy function that outputs those.

Thank you very much! Koen Devesse