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Native 1-D flames verified against Cantera; finite-difference default; refreshed docs - #87

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jiweiqi merged 248 commits into
DENG-MIT:mainfrom
Subspace-Lab:main
Oct 16, 2026
Merged

jiweiqi merged 248 commits into
DENG-MIT:mainfrom
Subspace-Lab:main

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@jiweiqi jiweiqi commented Oct 16, 2026

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Merge the development line from Subsapce-Lab/Arrhenius.jl: native one-dimensional flame solvers verified against Cantera, plus refreshed documentation.

What is new

  • Native 1-D flames: free, burner-stabilized (including fixed-temperature profiles), counterflow diffusion, premixed and twin premixed, impinging jet, catalytic and ionized flames, with adaptive refinement and restart.
  • The default discretization for free and burner flames is the finite-difference scheme that reproduces Cantera's Flow1D equations; the conservative scheme remains available through the discretization keyword.
  • Solver behaviour aligned with Cantera where it affects results: velocity interpolation at refinement midpoints, successful-step time-step budget and retry cadence, mass-action rules for negative trace concentrations, robust recovery from singular factorizations.
  • Concise README; details moved into the Documenter site (flames, solver options, reactors, mechanisms, examples, validation methods). The documentation workflow now builds with Julia 1.12.

Verification

Two independent checks against Cantera on NH3/H2 flames (several mechanisms, all flame kinds, 1-5 atm), with Newton-converged references:

  • Same discrete problem: native and Cantera solved on one shared grid agree within 1e-4 in every profile and within 1e-8 in the residuals evaluated at the same state.
  • Solution accuracy on adaptive grids: within absolute tiers of the converged references, or within Cantera's own error plus its measured refinement-path variation.
    On a validation set of 26 conditions all are accepted; on a separate held-out set of 15 conditions 13 are accepted, and the two others have references that are not grid-converged.

Speed relative to Cantera varies by case (faster in many, slower in some); performance work continues.

🤖 Generated with Claude Code

Add PLOG and single-region NASA7 support
Add allocation-free kinetics workspaces
Support named colliders in PLOG reactions
jiweiqi and others added 28 commits October 15, 2026 20:47
…dual

Follow Cantera's mass-action rules for negative concentrations (all kinetics)
Make the Cantera-identical finite-difference discretization the default for free and burner flames
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Concise README; move details into the Documenter docs
…cripts

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Parity diagnostic scripts: harness location from NH3_HARNESS_DIR
@jiweiqi
jiweiqi merged commit d329d85 into DENG-MIT:main Oct 16, 2026
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