Example Scheme page
Page for testing publication.
Reference detailed mechanism used for training
Reference mechanism
The detailed mechanism this scheme was reduced from - cite this to credit its authors.
. TBD - add full reference for the detailed mechanism. Combustion and Flame (2019).
Show BibTeX
BibTeX
@article{zhu2019h2,
author = {Zhu, Y. and others},
title = {TBD - add full reference for the detailed mechanism},
journal = {Combustion and Flame},
year = {2019}
}
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
| Detailed scheme | Y. Zhu et al. |
| Fuel | $H_2$ |
| Oxidizer | Air |
| Virtual species | Virtual product$P_1$ Intermediate species$I_1$ |
| Elements | $\text{C, H, O, N}$ |
| Species | $\text{F}, \text{Ox} , \text{N}_2, \text{H}_2\text{O}, \text{CO}_2, \text{CO}, \text{P}_1, \text{F}_{\text{Pyro}}$ |
| Thermodynamic model | Ideal gas |
| Transport model | Mixture-averaged / multicomponent depending on dataset |
| Available formats | Cantera, CHEMKIN |
Training databases
Premixed flame training database
| Configuration | 1D freely-propagating premixed flames |
| Operating conditions | Equivalence ratio$\phi = 0.4$ Fresh-gas temperature$T_u = 300\,K$ Pressure$P = 1\,atm$ |
| Fitness function | Temperature, heat release rate, thermal conductivity, species mass fractions |
| Data generation code | Cantera |
| Reference mechanism | Y. Zhu et al. |
Diffusion / strained flame training database
| Configuration | 1D premixed strained flames / counterflow flames |
| Operating conditions | Equivalence ratio$\phi = 0.4$ Fresh-gas temperature$T_u = 300\,K$ Pressure$P = 1\,atm$ Strain rate$8300\,s^{-1}$ |
| Fitness function | Temperature, heat release rate, thermal conductivity, consumption speed |
| Data generation code | Cantera |
| Transport model | Multicomponent with Soret effect |
Premixed flame validation
2D / 3D flame application
Known limitations & domain of validity
- Validated for equivalence ratio φ = 0.4–1.0 at P = 1 atm, T_u = 300 K; extrapolation outside this range is not recommended.
- Premixed and counterflow (strained) flames only - not validated for partially-premixed or non-adiabatic configurations.
- No NOx chemistry; not suitable for emissions prediction.
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.
. Reduced H2/air virtual scheme. Recherche Data Gouv (2026).
Show BibTeX
BibTeX
DOI: TBD - pending dataset publication
@data{vc_h2air_2026,
author = {Virtual Chemistry Lab},
title = {Reduced H2/air 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.
Notes
- Add validation range, conditions, known limitations, recommended solver settings, etc.