Team
We are a research team within the EM2C Laboratory working on virtual chemistry methods under the supervision of Prof. Benoît Fiorina at CentraleSupélec.
Get in touch.
Questions, collaborations, and requests for scheme support — we answer all of these.
General inquiries
Reach out if you have questions about a mechanism, its assumptions, or recommended validation cases.
Collaboration
We're happy to discuss joint development, validation campaigns, or integration into modeling toolchains.
Issues and corrections
If you find a bug or inconsistency in a scheme, please report it so we can track and address it.
Data requests
If you need additional outputs (thermo, transport, test cases), tell us what solver and conditions you're targeting.
Faculty
PhD Students
What is virtual chemistry
Virtual chemistry builds compact kinetic mechanisms from scratch for reactive-flow simulations. These mechanisms combine selected real species with virtual species and virtual reactions designed to represent the dominant behavior of detailed combustion chemistry.
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 from detailed chemistry. During this process, the thermodynamic properties, reaction rates, stoichiometry, and transport parameters are adjusted so the virtual mechanism matches the detailed mechanism over the selected operating domain.
Within this optimized range, the virtual mechanism aims to retrieve the same key targets as detailed chemistry while using far fewer species and reactions. This reduces chemical stiffness and computational cost, making the schemes practical for laminar flames, reactor simulations, flamelet generation, and 3D CFD workflows.
The final mechanisms are written in standard solver formats such as CHEMKIN and Cantera, so they can be integrated into existing combustion toolchains without dedicated lookup tables.
The approach follows the virtual optimized chemistry work of Cailler et al. and has been further developed in the standardized virtual-chemistry formalism of Préteseille et al.