Team
We are a research team within the EM2C Laboratory working on virtual chemistry methods under the supervision of Prof. Benoît Fiorina at CNRS CentraleSupélec.
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Questions, collaborations, and requests for scheme support - we answer all of these.
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Reach out if you have questions about a mechanism, its assumptions, or recommended validation cases.
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We're happy to discuss joint development, validation campaigns, or integration into modeling toolchains.
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What is virtual chemistry ?
Virtual chemistry is a simplified chemistry method which references at predicting given flame properties, with a compact set of species. It consistes in introducing virtual species and reaction whose thermo-chemical properties are optimized by machine learning algorithms.
In these mechanisms, virtual species carry optimized thermodynamic, kinetic, and transport information. This allows the scheme to recover target quantities such as equilibrium temperature, heat release, flame structure, major product formation, transport effects, and, when included, pollutants such as CO or NOx.
The mechanism parameters are obtained with optimization algorithms trained on reference calculations given by detailed chemistry solutions. During this process, the thermodynamic properties, reaction rates, stoichiometry, and transport parameters are optimized to retrieve the detailed mechanism solution over the selected operating domain.
This reduces chemical stiffness and computational cost, making the schemes efficient for laminar flames, reactor simulations, flamelet generation, and 3D CFD at low CPU cost.
The final mechanisms are written in standard solver formats such as CHEMKIN and Cantera, so they can be integrated into existing combustion toolchains with a minimal effort of implementation.
The virtual schemes data provided on this website follow the formalism presented in Préteseille et al. (2026), inspired by the pioneering developments of Cailler et al. (2020).
References
- Matthieu Préteseille, Tan-Phong Luu, Étienne Espada, Nasser Darabiha, Benoît Fiorina. A generalised virtual chemistry formalism with standardised thermodynamics, kinetics and complex transport properties. Combustion Theory and Modelling, 2026, pp.1-29. ⟨hal-05301985v2⟩
- Melody Cailler, Nasser Darabiha, Benoit Fiorina. Development of a virtual optimized chemistry method. Application to hydrocarbon/air combustion. Combustion and Flame, 2020, 211, pp.281-302. ⟨10.1016/j.combustflame.2019.09.013⟩
