I'm in the process of writing a simulation that uses involves some chemistry calculation. Specifically I am calculating the equilibrium constants for certain reactions. Since the calculation depends on the reaction equation and I have only a handful of reactions I hardcoded the calculation until now...
Now, it would be neat to expand the simulation to include additional reactions. It would be nice to abstract the entire thing a bit more: I'd like to keep the reaction data in an external file and then calculate the equilibrium constants based on these reaction equations. That would make my code a lot leaner and nicely separate data from code.
A couple of questions:
) Is jumbo the proper tool to do this? (rest of the code will also be java)
) Can someone give me an example for how the XML should look like for a simple reaction (eg.:
4FeO + CH4 = 4Fe + CO2 + 2H2O) or point me to the proper documentation?
) How can I extract products, reactants, stochiometry and change in gas mol number from this (I know the Gibbs energies for all substances)? Is there documentation or do I need to read the sources?