Chemical Mechanism Database¶
FLINT includes a curated collection of chemical reaction mechanisms for combustion and high-temperature chemistry. These mechanisms are implemented as dedicated Fortran routines and range from simple global models (for fast simulations) to reduced/skeletal mechanisms (for moderate accuracy). The database covers a variety of fuels and applications, including hydrogen, methane, hydrocarbons, hybrid rocket fuels, and solid rocket motor exhaust chemistry.
Quick Reference¶
| Mechanism | Type | Species | Reactions | Primary Application |
|---|---|---|---|---|
| Frolov | Global | 3 | 1 | Hydrogen combustion (ultra-fast) |
| Nassini | Global | 3 | 1 | Hydrogen combustion (ultra-fast) |
| WD | Global | 5 | 3 | CH₄ global reaction, CFD |
| JLR | Global | 9 | 7 | CH₄ rocket engines |
| ONERA-7 | Reduced | 7 | 14 | H₂/air scramjet |
| Smooke | Reduced | 16 | 35 | CH₄ premixed flames |
| CORIA-CNRS | Reduced | 18 | 44 | CH₄ high-pressure combustion |
| ZK | Skeletal | 25 | 51 | CH₄ rocket engines (high-pressure) |
| TSR-CDF-13 | Skeletal | 13 | 46 | CH₄ diffusion flames |
| TSR-PSR-11 | Skeletal | 11 | 22 | CH₄ well-stirred reactor |
| TSR-GP-24 | Skeletal | 24 | 110 | CH₄ general purpose |
| TSR-Rich-31 | Skeletal | 31 | 197 | CH₄ rich combustion |
| FFCMy_12 | Detailed | 38 | 291 | CH₄ detailed chemistry |
| San Diego | Detailed | – | – | Hydrocarbon detailed mechanism |
| Coronetti | Global | 9 | 6 | C₄H₆ HTPB hybrid rockets |
| Singh | Global | 10 | 11 | C₃₂H₆₆ paraffin wax hybrid rockets |
| Cross | Reduced | 20 | 33 | SRM plume (HCl/HCN) |
| Ecker | Reduced | 14 | 28 | SRM plume (HCl) |
| Troyes | Reduced | 12 | 17 | SRM plume (HCl/HCN) |
| Pelucchi | Detailed | 25 | 103 | Chlorine combustion (HCl/Cl₂) |
Hydrogen Mechanisms¶
ONERA-7¶
A reduced H₂/O₂ mechanism with 7 species developed for supersonic combustion applications.
Characteristics:
- Species / Reactions: 7 / 14
- Temperature: High-temperature hydrogen combustion
- Application: Scramjet, supersonic combustor, hypersonic flow
- Accuracy: Reduced mechanism, suitable for hypersonic simulations
- File: ONERA-7.f90
Methane Mechanisms¶
Global Mechanisms¶
Westbrook-Dryer¶
A simplified global reaction model for methane combustion with minimal species.
Characteristics:
- Species / Reactions: 5 / 3
- Temperature range: 1–30 atm
- Application: Large-scale CFD, RANS/LES turbulent combustion modeling
- Accuracy: Global reaction, ultra-fast computation
- File: WD.f90
Reference:
Westbrook, C.K., and Dryer, F.L. "Chemical Kinetic Modeling of Hydrocarbon Combustion." Progress in Energy and Combustion Science, 10(1), 1–57, 1984.
JLR (Rocket Engine Global)¶
A global mechanism for methane-oxygen combustion in rocket engines.
Characteristics:
- Species / Reactions: 9 / 7
- Application: Rocket engines, liquid propellant combustion, rapid estimation
- Accuracy: Global mechanism, fast computation
- File: JLR.f90
Reduced Mechanisms (Moderate Complexity)¶
Smooke¶
A reduced kinetic mechanism widely used for premixed flame structure studies.
Characteristics:
- Species / Reactions: 16 / 35
- Temperature range: 300–2500 K
- Pressure: Atmospheric conditions
- Application: Laminar premixed flames, flame structure, pollutant precursors
- Accuracy: Reduced, good balance between speed and detail
- File: smooke.f90
Reference:
Smooke, M.D. (ed.) Reduced Kinetic Mechanisms and Asymptotic Approximations for Methane-Air Flames: A Topical Volume. Springer-Verlag, 1991.
CORIA-CNRS¶
A RAMEC-based reduced mechanism for high-pressure methane combustion.
Characteristics:
- Species / Reactions: 18 / 44
- Equivalence ratio: 0.2–14 (ultra-lean to ultra-rich)
- Pressure range: 1–100 bar
- Application: High-pressure rocket engines, gas turbines, supercritical combustion
- Accuracy: Reduced, validated for high pressure
- File: coria.f90
Reference:
Monnier, F., and Ribert, G. "Simulation of High-Pressure Methane-Oxygen Combustion with a New Reduced Chemical Mechanism." Combustion and Flame, 235, 111735, 2022.
Skeletal Mechanisms (Temperature-Sensitive-Reduction)¶
ZK (Zhukov-Kong)¶
A skeletal mechanism for high-pressure methane-oxygen combustion in rocket engines.
Characteristics:
- Species / Reactions: 25 / 51
- Pressure range: 10–300 bar
- Oxidizer: Pure O₂ or oxygen-enriched mixtures
- Application: Liquid rocket engines, high-pressure combustors
- Accuracy: Skeletal, validated for rocket conditions
- File: ZK.f90
Reference:
Zhukov, V.P., and Kong, A.F. "A Compact Reaction Mechanism of Methane Oxidation at High Pressures." Progress in Reaction Kinetics and Mechanism, 43(1), 62–78, 2018.
TSR-CDF-13 (Diffusion Flame)¶
A skeletal mechanism developed via Temperature-Sensitive-Reduction for counterflow diffusion flame simulations.
Characteristics:
- Species / Reactions: 13 / 46
- Application: Counterflow diffusion flames, flame sheet models
- Accuracy: Skeletal, optimize for diffusion flame chemistry
- File: TSR-CDF-13.f90
TSR-GP-24 (General Purpose)¶
A general-purpose skeletal mechanism for methane combustion across multiple flame types.
Characteristics:
- Species / Reactions: 24 / 110
- Pressure range: 1–40 bar
- Application: General combustion simulation, good balance of accuracy and speed
- Accuracy: Skeletal, versatile
- File: TSR-GP-24.f90
TSR-Rich-31 (Rich Combustion)¶
A skeletal mechanism optimized for rich methane combustion regimes.
Characteristics:
- Species / Reactions: 31 / 197
- Application: Rich mixtures, fuel-lean combustion, NO formation
- Accuracy: Skeletal, detailed intermediate chemistry
- File: TSR-Rich-31.f90
Detailed Mechanisms¶
FFCMy_12 (Flamelet-Generated Manifold)¶
A detailed methane mechanism for comprehensive combustion modeling.
Characteristics:
- Species / Reactions: 38 / 291
- Fuel: Methane (CH₄)
- Application: Detailed prediction, engineering simulations with moderate complexity
- Accuracy: Detailed, computationally more intensive
- File: FFCMy_12.f90
Hydrocarbon Mechanisms¶
sandiego20161214¶
A comprehensive hydrocarbon mechanism for multi-fuel combustion.
Characteristics:
- Fuels: Hydrocarbons (C₁–C₄ and beyond)
- Application: Detailed hydrocarbon chemistry, multiple fuel types
- Accuracy: Detailed mechanism
- File: sandiego20161214.f90
Hybrid Rocket Fuel Mechanisms¶
Coronetti (HTPB - Global)¶
A global mechanism for HTPB (hydroxyl-terminated polybutadiene) combustion.
Characteristics:
- Species / Reactions: 9 / 6
- Fuel: C₄H₆ (HTPB energy release surrogate)
- Application: Quick HTPB simulations, hybrid rocket motors, preliminary design
- Accuracy: Global mechanism, ultra-fast
- File: coronetti.f90
Singh (Paraffin Wax - Global)¶
A global mechanism for paraffin wax combustion in hybrid rocket motors.
Characteristics:
- Species / Reactions: 10 / 11
- Fuel: C₃₂H₆₆ (paraffin wax surrogate)
- Application: Paraffin-based hybrid rockets, rapid analysis
- Accuracy: Global mechanism
- File: singh.f90
Solid Rocket Motor (SRM) Plume Mechanisms¶
Mechanisms for HCl and halocarbon chemistry in aluminized solid rocket motor exhaust.
Troyes¶
A mechanism for SRM plume chemistry with HCl and HCN formation.
Characteristics:
- Species / Reactions: 12 / 17
- Chemical focus: HCl, HCN formation pathways
- Application: SRM plume simulation, nozzle exhaust, plume chemistry
- File: troyes.f90
Ecker¶
A simplified mechanism for HCl chemistry in SRM plumes.
Characteristics:
- Species / Reactions: 14 / 28
- Chemical focus: HCl formation, simplified sub-mechanism
- Application: Fast SRM plume estimates, HCl formation analysis
- File: ecker.f90
Cross¶
A mechanism combining HCl and HCN formation in SRM exhaust.
Characteristics:
- Species / Reactions: 20 / 33
- Chemical focus: HCl, HCN formation, combined pathways
- Application: Detailed SRM plume chemistry, exhaust analysis
- File: cross.f90
Pelucchi (Chlorine / HCl Oxidation)¶
A detailed mechanism for HCl and Cl₂ chemistry at high temperatures.
Characteristics:
- Species / Reactions: 25 / 103
- Chemical focus: Chlorine combustion, HCl oxidation, detailed sub-mechanisms
- Temperature range: High-temperature conditions
- Application: Chlorine chemistry studies, safety analysis, specialized combustion
- Accuracy: Detailed mechanism
- File: pelucchi.f90
Selection Guide¶
Choose based on your application:
| Need | Recommended | Why |
|---|---|---|
| Ultra-fast 3D CFD | WD, JLR, global-H2 | Minimal species (1–9) |
| Premixed flame structure | Smooke, CORIA-CNRS | Proven for laminar flames, reduced detail |
| Rocket engine (CH₄) | ZK, CORIA-CNRS, JLR | Validated at high pressure |
| General combustion | TSR-GP-24, Smooke | Balanced accuracy and speed |
| Diffusion flames | TSR-CDF-13 | Optimized for diffusion-dominated regimes |
| Rich combustion | TSR-Rich-31 | Better intermediates for fuel-rich conditions |
| HTPB hybrid rockets | Coronetti, Singh | Fast hybrid rocket simulation |
| SRM exhaust | Troyes, Ecker, Cross | HCl/HCN chemistry tailored to SRM conditions |
| Chlorine chemistry | Pelucchi | Specialized high-temperature halogen chemistry |
| Detailed hydrocarbons | FFCMy_12, sandiego | More comprehensive species set |