Modelling multi-reaction solid-gas phase reactions
 

Hi All,

I am trying to model a Pb smelting process in the reactingParcelFoam solver. the reactions mainly take place between the solid and gas phase so I am needing to develop my own solver. I have started on the basis of the COxidationDiffusionLimeted routine for surface reaction.

the issue I have is that many of the reactions that need to be included in the solver will be either limited by equilibrium constraints or by the available gas for the reaction at the solids surface.

I am trying to figure out how to program the solver to either meet the equilibrium constraint (i.e. K= [P(product1)*P(product2)]/[P(reactant1)*P(reactant2)]...etc... or extent if reaction does not exceed the available gas reactant multiplied by the volume concentration of the reactant in the particle.

the second is based on the assumption that the gas is evenly distributed amongst the species available on the surface to react with it.

I'm trying to start pretty basic with competing reactions of Sulphur and Carbon but expect to extend into more complex reactions of Pb, Zn and Fe reduction of complex species once I figure it out.

is there a good way to build this as a general library that can do the surface reactions with a simplified model with additional libraries or has someone already developed something along this road I can use. (I was thinking something similar to the general Chem models that have the thermodynamic data as a base)

Any help is greatly appreciated.

Thanks

B