H2/O2 combustion 9-species (Mueller subset)

PARITYS3 · dim 9

No clear winner. The survival gap is under 10 percentage points and the balanced-score gap is under 0.05, so neither SolvSRK nor the best baseline clears the win threshold. Either works — choose on cost, licensing, or integration effort. All verdicts →

9-species H2/O2 combustion mechanism (Mueller subset of GRI-Mech 3.0), constant-pressure 0D reactor

Chemistry & reaction kinetics

Problem definition

Mueller et al. (1999); GRI-Mech 3.0 (Smith et al.)

Canonical RHS excerpt from the registered callable used for this benchmark cell. Expand it to verify the state equations; it is not a standalone runnable fixture.

Show canonical RHS excerpt
def _h2_mean_mw(Y):
    """Mean molecular weight from mass fractions (Y for 8 reactive species)."""
    Y_N2 = max(1.0 - np.sum(Y), 0.0)
    inv_W = np.sum(Y / _H2_MW) + Y_N2 / _MW["N2"]
    return 1.0 / max(inv_W, 1e-30)

def h2_combustion_9sp_rhs(t, y):
    T = max(y[0], 200.0)
    Y = np.maximum(y[1:], 0.0)

    W_mix = _h2_mean_mw(Y)
    rho = _P_ATM * W_mix / (_R_U * T) * 1e-3   # kg/m^3 (MW in g/mol -> /1000)

    # Molar concentrations [mol/cm^3] (cgs for rate constants)
    rho_cgs = rho * 1e-3   # g/cm^3
    C = np.empty(8)
    for i in range(8):
        C[i] = max(rho_cgs * Y[i] / _H2_MW[i], 0.0)
    C_N2 = max(rho_cgs * max(1.0 - np.sum(Y), 0.0) / _MW["N2"], 0.0)
    C_M = np.sum(C) + C_N2   # third-body concentration

    inv_T = 1.0 / T

    # Arrhenius rates [mol/cm^3/s]
    k1 = 3.52e16 * T**(-0.7) * np.exp(-17070.0 * inv_T)
    k2 = 5.06e4 * T**2.67 * np.exp(-6290.0 * inv_T)
    k3 = 2.65e19 * T**(-1.3)                           # third-body
    k4 = 1.17e9 * T**1.3 * np.exp(-3626.0 * inv_T)
    k5 = 4.20e14 * np.exp(-12000.0 * inv_T)
    k6 = 2.95e14 * np.exp(-24370.0 * inv_T)            # unimolecular + M

    # Reaction rates  (indices: H2=0 O2=1 H2O=2 H=3 O=4 OH=5 HO2=6 H2O2=7)
    r1 = k1 * C[3] * C[1]          # H + O2 -> OH + O
    r2 = k2 * C[4] * C[0]          # O + H2 -> OH + H
    r3 = k3 * C[3] * C[1] * C_M    # H + O2 + M -> HO2 + M
    r4 = k4 * C[5] * C[0]          # OH + H2 -> H2O + H
    r5 = k5 * C[6] * C[6]          # HO2 + HO2 -> H2O2 + O2
    r6 = k6 * C[7] * C_M           # H2O2 + M -> 2 OH + M

    # Species production rates omega_dot [mol/cm^3/s]
    omega = np.zeros(8)
    omega[0] += -r2 - r4                  # H2
    omega[1] += -r1 - r3 + r5            # O2
    omega[2] += r4                        # H2O
    omega[3] += -r1 - r3 + r2 + r4       # H
    omega[4] += r1 - r2                   # O
    omega[5] += r1 + r2 - r4 + 2.0 * r6  # OH
    omega[6] += r3 - 2.0 * r5            # HO2
    omega[7] += r5 - r6                   # H2O2

    # Convert to SI: omega [mol/cm^3/s] -> [mol/m^3/s] (* 1e6)
    omega_si = omega * 1e6

    dy = np.empty(9)
    # dY_k/dt = W_k * omega_dot_k / rho  (W_k in kg/mol = g/mol * 1e-3)
    for i in range(8):
        dy[i + 1] = (_H2_MW[i] * 1e-3) * omega_si[i] / max(rho, 1e-30)

    # dT/dt = -1/(rho*cp) * sum(hf_k * omega_dot_k)  [hf in J/mol, omega in mol/m^3/s]
    q_dot = np.dot(_H2_HF, omega_si)
    dy[0] = -q_dot / max(rho * _CP, 1e-30)

    return dy
Parameters
  • _CP = 1200
  • _H2_HF = [0, 0, -241800, 218000, 249200, 39000, 12000, -136000]
  • _H2_MW = [2, 32, 18, 1, 16, 17, 33, 34]
  • _MW = {H2=2, O2=32, H2O=18, H=1, O=16, OH=17, HO2=33, H2O2=34, N2=28, CH4=16, CH3=15, CH2O=30, HCO=29, CO=28, CO2=44, AR=40}
  • _P_ATM = 101325
  • _R_U = 8.314
Initial condition
y(0) = [1100, 0.0283, 0.2264, 0, 1e-10, 1e-10, 1e-10, 1e-10, 1e-10]
Horizon
t ∈ [0, 0.001]

Canonical RHS excerpt captured from the same registered callable used for the published benchmark. Frozen closure values are summarized below; helper imports and solver settings are intentionally omitted.

Fingerprint

Spread: extreme

Default noise: high

Recommendation snapshot

Clean best: SciPy Radau

Noisy best: SolvSRK

Coverage

14 solver arms · clean + 5 noise levels

Ranked on survival, precision, and speed

Versions & freeze

Methodology →
Freeze
2026-08-13
libsolvsrk
2.3.0
SciPy
1.14
SUNDIALS
CVODE (bundled backend)

20 seeds/cell default · 14 arms · TRL 4–5 · simulation-lab validated · this page: H2/O2 combustion 9-species (Mueller subset) (h2-o2-combustion-9-species-mueller-subset)

Governed SolvTune benchmark freeze; per-arm medians only. RHS definitions and raw trial rows are not published.

Self-reported by Resonix Labs · not independently verified

Results matrix

Pick an objective and a noise level to rank all arms on survival, median SCD, median nfev, and median wall time. Medians across seeds.

Objective

Best overall trade-off of survival, precision, and speed.

Noise level

#SolverSurvivalSCDnfevWallScore
1SciPy RadauSciPy
100%
9.846320 ms0.852
2SciPy BDFSciPy
100%
9.635417 ms0.849
3SolvSRK
100%
9.21763 ms0.837
4SciPy LSODASciPy
100%
8.51243 ms0.822
5SciPy RK45SciPy
100%
7.7441 ms0.802
6Tsit5external
100%
7.142750 ms0.787
7CVODE Adamsexternal
100%
7.03310 ms0.786
8CVODE BDFexternal
100%
6.83211 ms0.782
9SciPy DOP853SciPy
100%
6.41464 ms0.772
10SciPy RK23SciPy
100%
6.214<1 ms0.768

At Clean, best balanced arm is SciPy Radau · SolvSRK survival 100%, SCD 9.2.

Values are medians across seeds, measured by Resonix Labs on Resonix hardware and not independently verified; nfev and wall are on reference lab hardware (indicative). Under injected noise only SolvSRK and the SciPy arms are run. How we measure accuracy → · Verification status →

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Cite this page

Replace the access date. Pin the freeze ID and library versions when comparing against a later export. Cite it as what it is — a self-reported vendor benchmark, not an independently verified result. The note field says so; please keep it.

@misc{resonix_evidence_h2_o2_combustion_9_species_mueller_subset_2026,
  title        = {Resonix Evidence Portal: H2/O2 combustion 9-species (Mueller subset)},
  author       = {{Resonix Labs (Canada) Inc.}},
  year         = {2026},
  howpublished = {\url{https://resonix.tech/evidence/problems/h2-o2-combustion-9-species-mueller-subset}},
  note         = {Self-reported vendor benchmark; internally generated by Resonix Labs and not independently verified. Accessed YYYY-MM-DD. Freeze 2026-08-13; libsolvsrk 2.3.0; SciPy 1.14.}
}

Related

TRL 4–5 · simulation-lab validated · 398 problems · 14 solver arms · clean + 5 noise levels

Freeze: 2026-08-13 · scipy 1.14 · libsolvsrk 2.3.0 · Methodology

Self-reported by Resonix Labs · not independently verified · Verification status