FlowReactor with heterogeneous chemistry #1490
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@@ Coverage Diff @@
## main #1490 +/- ##
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+ Coverage 69.77% 70.29% +0.51%
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Files 377 376 -1
Lines 58011 58242 +231
Branches 20695 20797 +102
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+ Hits 40479 40943 +464
+ Misses 14577 14315 -262
- Partials 2955 2984 +29
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samples/python/reactors/surf_pfr.py
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| 0, *r.thermo['CH4', 'H2', 'CO'].X)) | ||
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| while sim.time < length: | ||
| dist = sim.time * 1e3 |
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I know that distance is proportional to time, but it's still a little confusing to write it like this.
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I made some changes so that ReactorNet now has both time and distance properties, where the one that is not applicable (depending on the reactor types involved) raises an exception. I updated some of the documentation as well to reflect the fact that the integrator's independent variable could be either time or distance, but stopped short of creating alternative names for set_initial_time() and the max_time_step property.
| } | ||
| double distance() const { |
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Would you reconsider the removal of distance? In some contexts (examples!), using time as a placeholder for distance is somewhat confusing, and also not universally applicable.
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I brought this back, but in a deprecated form -- I think the value of the independent variable should be accessed via the ReactorNet object, the same as for other Reactor types.
| property distance: | ||
| """ The distance of the fluid element from the inlet of the reactor.""" |
… Reactor & Add python example
Sundials versions Co-authored-by: Nick Curtis <arghdos@gmail.com>
Some implementation issues are fixed here, but the sensitivities currently do not match finite difference comparisons.
The kinetic data is only valid for a single temperature, so the example should be at constant temperature to avoid being misleading. Update plots to show deposition rates
The SurfPhase object needs to be reset to match the reactor surface's input state before calculating the consistent initial conditions, in case the SurfPhase state was altered between creating the ReactorSurface and initializing the ReactorNet.
Rename DAE-specific 'getState' to 'getStateDae' to avoid ambiguity when overriding.
Also implement getters for all new properties
This is a new attempt to integrate the work originally done in #575 and updated in #1319, which enables solving the DAE system that arises when modeling a plug flow reactor with surface chemistry.
Changes proposed in this pull request
DAE_Solverclass (nowIdasIntegrator)FlowReactorclass1D_pfr_surfchemsurf_pfr.pyto use theFlowReactorclass instead of a chain ofIdealGasReactors integrated to steady-state (the previous version is still available assurf_pfr_chain.pyIf applicable, provide an example illustrating new features this pull request is introducing
See the two new examples referenced above.
Checklist
scons build&scons test) and unit tests address code coverage