Add heterogeneous reacting surface boundary conditions - #1821
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #1821 +/- ##
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- Coverage 61.26% 61.03% -0.23%
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Files 84 84
Lines 22330 22529 +199
Branches 3265 3286 +21
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+ Hits 13680 13751 +71
- Misses 6207 6307 +100
- Partials 2443 2471 +28 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Conflict in m_ibm.fpp: master added the alpha_q, alpha_rho_q and e_q locals for per-phase EOS evaluation, this branch added W_species and the surface-reaction locals. Both sets are kept, and both appear in the kernel's private clause - a scalar assigned in the loop but absent from that list races under OpenMP offload.
get_slug hashed the phase name, which is conventionally 'gas', so two cases with different mechanisms shared one build and the second ran against the first's species set. This branch is the first to carry two gas mechanisms: the 3D reacting mixing layer's sandiego.yaml has nine species and the carbon surface case's reduced GRI mechanism has eleven, so whichever built first decided sys_size for both, and the mixing layer wrote 34 output files where its golden has 30. Reproduced by running both cases together, which is also why each passes alone. The build already reports the mechanism by source when it prints Chemistry:; this makes the key agree with what it prints.
…ombined with W_species and Ys_s were declared dimension(num_species) outside the USING_AMD guard, while Ys_IP and Ys_g inside it carry the padded literal. Ys_g(:) = 2*Ys_s(:) - Ys_IP(:) is then a shape mismatch in any generic amdflang build, at any species count: with the literal at ten and a nine-species mechanism it is ten against nine and the compile fails. Both arrays now follow the guard, and the four whole-array assignments are pinned to 1:num_species so they do not depend on the padding happening to match. Separate from the ten-species ceiling itself, which this does not lift -- an eleven-species mechanism still needs case optimization on AMD, or MFlowCode#1848.
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requires me to merge #1852 before this works on amd compilers |
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Acknowledgement
PR template credit: junegunn
Summary
This PR adds heterogeneous reacting surface boundary conditions for immersed
boundaries. The implementation was developed for reacting carbon-particle
simulations in which heterogeneous surface chemistry is coupled to the
compressible gas-phase species equations.
The surface treatment supports:
thermal_bc = 0)thermal_bc = 1)thermal_bc = 2)surface_cantera_fileandsurface_phaseFor a reacting surface, the species boundary condition balances diffusive
transport, Stefan mass flux, and heterogeneous surface production. One species
equation is replaced by the mass-fraction closure. When
thermal_bc = 2, thesurface temperature is included as an additional Newton unknown and the
conductive and heterogeneous reaction heat fluxes are balanced.
Motivation
The immediate application is heterogeneous oxidation/gasification of carbon
particles using an immersed-boundary representation. The implementation is
intended to remain general with respect to the number of gas species and the
Cantera surface mechanism rather than hard-coding a particular carbon
mechanism.
Testing
The implementation has been tested using an 11-species reduced GRI-based gas-phase
mechanism together with a compatible heterogeneous carbon surface mechanism, including:
Both prescribed-temperature and coupled-energy carbon cases run successfully
and produce the expected surface reaction products, oxygen consumption,
thermal field, and reacting wake.
The branch was rebased from current MFC master before the surface changes were
introduced, and ./mfc.sh precheck and the simulation build pass.