Predictive theory informed kinetics (ThInK) model
Scientific Achievement
Theoreticians and modelers at Argonne National Laboratory, with collaborators at Sandia National Laboratories and in academia, developed a ground-breaking detailed kinetics model for high temperature combustion/propulsion processes that is, for the first time, informed predominantly by high-level a priori theory. The deep fundamental theoretical basis validated over decades against direct kinetics and dynamics experiments improves predictive power and allows inclusion of non-equilibrium effects that earlier models ignored.
Significance and Impact
A large fraction of key parameters in ThInK are derived from theory, marking a departure from traditional models that rely on either extrapolations from experiments or empirical kinetics. This theory-based model for core species (H2 - C3) provides the base for modeling practical hydrocarbon fuel combustion and is a transformative step in predictive simulations of complex chemical systems.
Research Details
- Simulations for auto-ignition and flame propagation highlight the predictive capability of ThInK for core combustion species.
- Model accounts for non-equilibrium phenomena such as prompt dissociation of radicals and chemically termolecular reactions.
DOI: 10.1016/j.combustflame.2025.114501
10.1016/j.pecs.2020.100886