Premixed & counterflow flames (EM2C-V-H2)
Hydrogen-air virtual scheme for premixed and counterflow flame configurations.
Detailed mechanism
This scheme was reduced from Y. Zhu et al., Combustion and Flame (2024).
Cite the reference mechanism
Credit the original detailed mechanism this scheme derives from.
@article{zhu2024h2,
author = {Zhu, Yuxiang and Curran, Henry J. and Girhe, Sanket and Murakami, Yuki and Pitsch, Heinz and Senecal, Kelly and Yang, Lijun and Zhou, Chong-Wen},
title = {The combustion chemistry of ammonia and ammonia/hydrogen mixtures: A comprehensive chemical kinetic modeling study},
journal = {Combustion and Flame},
year = {2024},
volume = {260},
pages = {113239}
}
Mechanism structure
$$
\begin{aligned}
\mathrm{H_2} + \frac{1}{2}\mathrm{O_2} &\rightarrow \alpha''_{1,I} I + \alpha''_{1,P_1} P_1 + \alpha''_{1,H_2O}\mathrm{H_2O} \\
I + \alpha'_{2,P_1} P_1 &\rightarrow \alpha''_{2,H_2O}\mathrm{H_2O} \\
\mathrm{H_2} + \alpha'_{3,P_1} P_1 &\rightleftharpoons \alpha''_{3,H_2O}\mathrm{H_2O} \\
\mathrm{O_2} + \alpha'_{4,H_2O}\mathrm{H_2O} &\rightleftharpoons \alpha''_{4,P_1} P_1
\end{aligned}
$$
Conditions / training domain
Scheme overview
| Parameter | Specification |
|---|---|
| Detailed scheme | Y. Zhu et al. |
| Fuel | $H_2$ |
| Oxidizer | Air |
| Virtual species | Virtual product$P_1$ Intermediate species$I_1$ |
| Elements | $\text{H, O, N}$ |
| Species | $\text{H}_2, \text{O}_2 , \text{N}_2, \text{H}_2\text{O}, \text{P}_1, \text{I}_1$ |
| Thermodynamic model | Ideal gas |
| Transport model | Mixture-averaged |
| Available formats | Cantera, CHEMKIN |
Training databases
Burnt gases thermochemical states training database
| Parameter | Specification |
|---|---|
| Configuration | Burnt gases equilibrium states |
| Operating conditions | Equivalence ratio$ 0.4 \leq \phi \leq 4$ Enthalpy defect$\Delta h \in [0\%, 10\%, 20\%, 30\%]$ Fresh-gas temperature$T_u = 300\,K$ Pressure$P = 1\,atm$ |
| Fitness function | Mixture heat capacity, enthalpy, entropy, Gibbs energy, and real species |
| Data generation code | Cantera |
| Reference mechanism | Y. Zhu et al. |
Premixed flame training database
| Parameter | Specification |
|---|---|
| Configuration | 1D freely-propagating premixed flames |
| Operating conditions | Equivalence ratio$ 0.4 \leq \phi \leq 4$ Fresh-gas temperature$T_u = 300\,K$ Pressure$P = 1\,atm$ |
| Fitness function | Temperature, heat release rate, thermal conductivity |
| Data generation code | Cantera |
| Reference mechanism | Y. Zhu et al. |
| Transport model | Multicomponent with Soret effect |
Comparison with detailed scheme
Comparison with detailed scheme
CFD application: 2-D Bunsen burner
CFD application: HYLON Burner
Known limitations & domain of validity
- Validated for premixed flames for fresh gases injection of equivalence ratio φ = 0.4–4.0 at P = 1 atm, T_u = 300 K; extrapolation outside this range is not recommended.
- Optimized on laminar premixed flames, validated a posteriori on laminar counterflow diffusion flames and multi-regime non-adiabatic turbulent flames.
- No NOx chemistry; not suitable for pollutant prediction.
Downloads
Official citable archive
The full, versioned dataset for this scheme is published on Recherche Data Gouv — cite this when you use the scheme.
TBD — pending dataset publication
Citation & license
Cite this scheme
Use this when referencing the reduced scheme / dataset you downloaded here.
DOI: TBD — pending dataset publication
@data{vc_em2c_v_h2_2026,
author = {Virtual Chemistry Lab},
title = {EM2C-V-H2 reduced virtual scheme},
publisher = {Recherche Data Gouv},
year = {2026},
note = {TBD — add DOI on publication}
}
Released under CC-BY-4.0.
Notes
This page gathers the mechanism structure, downloads, figures, and references for the EM2C-V-H2 virtual scheme. Use the validation data and solver settings provided with the scheme archive when setting up new calculations.