Avoid Dualism of InterfaceKinetics vs Reactor Networks (ReactorSurface)?

[ischoegl]

This discussion is based on an issue originally raised in 2019, which was subsequently moved to #61 (now closed). The original discussion has several comments by @speth.

There appear to be two distinct approaches to simulate surface kinetics problems.

• InterfaceKinetics
• Reactor + ReactorSurface object in a reactor network
• Time integration is handled by two completely separate functions (advance_coverages vs advance).

It is conceivable to merge the approaches by introducing something along the lines of

Example 1: diamond_cvd.py

g, dbulk = ct.import_phases('diamond.cti', ['gas', 'diamond'])
d = ct.Interface('diamond.cti', 'diamond_100')
gas = ct.Reservoir(g)
solid = ct.Reactor(dbulk)
surf = ct.Surface(d, [gas, solid])

sim = ct.ReactorNet([solid, surf])
sim.advance(some_end_time)

Example 2: surf_pfr.py

gas = ct.Solution('methane_pox_on_pt.cti', gas)
surf = ct.Interface('methane_pox_on_pt.cti', 'Pt_surf')
reactor = ct.IdealGasReactor(gas)
surf = ct.Surface(d, [reactor])
# skipping inlet/outlet plumbing for brevity

sim = ct.ReactorNet([reactor, surf])
sim.advance_to_steady_state()

There are obviously other scenarios, e.g. edges / triple phase boundaries.

The steps to allow for this would require some changes of ReactorBase-derived classes, but would eliminate redundancies in the long run.

An advantage of this approach would be that only one time integration approach needs to be maintained. Further, any future serialization would use the same framework.