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BioSTEAMDevelopmentGroup / Bioindustrial-Park

BioSTEAM's Premier Repository for Biorefinery Models and Results
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Reactor problem consulting #82

Closed zasddsgg closed 9 months ago

zasddsgg commented 10 months ago

Hello, if I want to use BioSTEAM to model the conversion reaction of one substance to several other products, but I do not know the specific chemical equation, only know the mass of the produced products and the consumption of the reactant, could I consult you how can I use BioSTEAM to model this process? Besides, how can the heat required or released by this process be obtained with BioSTEAM? Thank you for your help. Wish you a good day.

yoelcortes commented 10 months ago

@zasddsgg,

If the chemicals have a formula, set correct_atomic_balance=True, just like in the examples:

https://biosteam.readthedocs.io/en/latest/tutorial/Stoichiometric_reactions.html#Single-reaction

If you know all the masses of your reactants and products, use basis='wt' and pass the stoichiometric reaction by mass: https://biosteam.readthedocs.io/en/latest/API/thermosteam/reaction/Reaction.html

Thanks,

zasddsgg commented 10 months ago

Thank you for your advice.

If I do not know the formula of the reactant, only know the elemental composition of the reactant and the formula of the product (also know the mass of product produced and reactant consumed), and the reactant is a polymer (i.e. cellulose or plastic), how can I model this process with BioSTEAM?

In addition, since the reactant is a polymer, neither the enthalpy of formation nor the heat capacity of the reactant is known. If I want to estimate the enthalpy of formation and heat capacity of the reactant based on the elemental composition of the reactant, and then calculate the heat absorbed or released by this process, could I consult you which code in BioSTEAM should I call to implement this process.

Thank you for your help. Wish you a good day.

yoelcortes commented 9 months ago

I suggest you model similar to how Humbird et al. modeled cellulose (a polymer) in the corn stover ethanol 2012 report. You can look at the source code used in biosteam for examples.