Narrow the acetyl+O2_cse example's T, P range to where CSE is numerically resolved

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Valutazione

Difficoltà
3/5
Tempo stimato
1-2 giorni
Idoneità per principianti
57/100
Tipo di issue
Documentazione
Chiarezza
Abbastanza chiara
Stato di attività
Attiva
Stack tecnologico
python
Ambito
documentation, machine-learning

Direzione di ricerca

Read the examples/arkane/networks/acetyl+O2_cse example and compare its temperature and pressure range with the _rs and _msc examples. Check the generated output in that directory and whether fitting interpolation models to zero k(T,P) values causes problems. Done means the example has a sensible range or clearly explains why CSE rejects points, with sensible output.

Scritto dal modello di indicizzazione a partire dal testo della issue.

Descrizione

Follow-up to #3028.

The examples/arkane/networks/acetyl+O2_cse example runs the chemically-significant eigenvalues method over 300–2000 K and 0.01–100 bar (8 × 5 Chebyshev points). Most of that range is outside what CSE can resolve for this network in double precision.

Conditions What happens Before #3028 After #3028
302–456 K, all pressures The eigenvalues are at or below round-off. k(T,P) was noise. Usually it was quietly rejected for a negative value. On some AVX-512 CI runners it failed the macroscopic-equilibrium check. Rejected (zeros)
0.0125 and 0.0667 bar, all temperatures Same; the smallest eigenvalue is only about 2–12 × eps × max|eigenvalue|. Noise Rejected (zeros)
1353–1897 K, lowest pressures "Could only identify 4 distinct eigenvalues, when 5 are required" Zeros Zeros

After #3028, only 6 of the 40 points give k(T,P): 609–1353 K at 15 and 80 bar. The Chebyshev fit is then made largely from zeros. So as documentation, the example shows a lot of error messages and a fit that doesn't mean much.

Options

  • Narrow the example's Tmin/Tmax/Pmin/Pmax, roughly 600–1400 K and 10–100 bar, so CSE is well resolved at every point. The example then shows CSE working, and its fitted rates can be compared with the _rs/_msc examples.
  • Or keep the wide range and add a comment explaining that CSE is expected to reject the low-T and low-P points.
  • Either way, check the output in examples/arkane/networks/acetyl+O2_cse/ is sensible. There may also be a related problem with fitting interpolation models to zero k(T,P) values, which is worth checking separately.
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