Hydrogen-Air Virtual Scheme (EM2C-V-H2)
Hydrogen-air virtual scheme for computations of premixed and counterflow flame configurations.
Reference detailed mechanism used for training
Reference mechanism
The detailed mechanism this scheme was reduced from - cite this to credit its authors.
. The combustion chemistry of ammonia and ammonia/hydrogen mixtures: A comprehensive chemical kinetic modeling study. Combustion and Flame 260 (2024) 113239.
Show BibTeX
BibTeX
@article{ZHU2024113239,
title = {The combustion chemistry of ammonia and ammonia/hydrogen mixtures: A comprehensive chemical kinetic modeling study},
journal = {Combustion and Flame},
volume = {260},
pages = {113239},
year = {2024},
issn = {0010-2180},
doi = {https://doi.org/10.1016/j.combustflame.2023.113239},
url = {https://www.sciencedirect.com/science/article/pii/S0010218023006132},
author = {Yuxiang Zhu and Henry J. Curran and Sanket Girhe and Yuki Murakami and Heinz Pitsch and Kelly Senecal and Lijun Yang and Chong-Wen Zhou},
}
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
| Reference detailed scheme used for training database | Y. Zhu et al., Combustion and Flame (2024) |
| Fuel | $\text{H}_2$ |
| Oxidizer | Air |
| Elements | $\text{H, O, N}$ |
| Species | Real species$\text{H}_2, \text{O}_2 , \text{N}_2, \text{H}_2\text{O}$ Virtual species$\text{P}_1, \text{I}$ |
| State law | Ideal gas |
| Transport model | Mixture-averaged [1] |
| Available formats | Cantera, CHEMKIN |
Training databases
Burnt gases thermochemical states training database
| 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 |
| Solver used for generating the training database | Cantera |
| Reference mechanism | Y. Zhu et al., Combustion and Flame (2024) |
Premixed flame training database
| Configuration | 1D freely-propagating laminar 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 |
| Solver used for generating the training database | Cantera |
| Reference mechanism | Y. Zhu et al., Combustion and Flame (2024) |
| Transport model | Multicomponent with Soret effect [2] |
References
- . Chemically Reacting Flow: Theory and Practice, 2nd Edition. John Wiley & Sons (2017). doi:10.1002/9781119186304
- . Flame structure and flame reaction kinetics. II. Transport phenomena in multicomponent systems. Proceedings of the Royal Society of London A 307 (1968) 111–135. doi:10.1098/rspa.1968.0178
Comparison with detailed scheme: Freely propagating premixed flames
Comparison with detailed scheme: Counterflow diffusion flames
CFD application: 2-D Bunsen burner
CFD application: HYLON Burner
![Comparison of detailed/virtual averaged normalized heat release rate in the HYLON burner [1,2] for both attached and lifted flames. Details of the comparison is available in [3]. Experimental data are available in [4]](/schemes/em2c_v_h2/figures/HRR_vs_vertical_hu_b567b69c9260edf8.png)
References
- . Experimental and numerical investigation of two flame stabilization regimes observed in a dual swirl H2-air coaxial injector. Combustion and Flame 249 (2023) 112595.
- . Comparison of large eddy simulation with local species, temperature and velocity measurements in dual swirl confined hydrogen flames. Combustion and Flame 283 (2026) 114536.
- . Modelling flame structure and NOx emissions in non-adiabatic multi-regime turbulent burner with virtual chemistry. working paper or preprint (2026).
- . HYLON Phase 2 - Hydrogen/air flames in a dual swirl coaxial injector. TNF Workshop; database version HYLON TNF 2025-11 Phase2-1. Primary contact: Thierry Poinsot. Accessed 2025-11-11.
Downloads
Citation & license
Cite the method paper
The paper describing the virtual-chemistry method this scheme implements - cite it alongside the scheme.
. A generalised virtual chemistry formalism with standardised thermodynamics, kinetics and complex transport properties. Combustion Theory and Modelling (2026) 1-29.
Show BibTeX
BibTeX
@article{preteseille2026vc,
author = {Préteseille, Matthieu and Luu, Tan-Phong and Espada, Étienne and Darabiha, Nasser and Fiorina, Benoît},
title = {A generalised virtual chemistry formalism with standardised thermodynamics, kinetics and complex transport properties},
journal = {Combustion Theory and Modelling},
year = {2026},
pages = {1-29}
}Cite this scheme
The virtual scheme / dataset you downloaded here.
. EM2C-V-H2 reduced virtual scheme. Recherche Data Gouv (2026).
Show BibTeX
BibTeX
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}
}
Official citable archive
The full, versioned dataset for this scheme is published on Recherche Data Gouv.
TBD - pending dataset publication
Released under CC-BY-4.0.