Kinetic Mechanisms for gas, liquid and solid fuels, current version CRECK_2003. All the mechanisms are freely available in CHEMKIN format (compatible with version 3.6.2 and above) and are self-consistent, i.e. they contain smaller subsets and can be coupled together. Most of the mechanisms are available with or without NOx and soot submodules. Please contact us at creckmodeling-dcmc@polimi.it for questions and comments. In-depth descriptions of each mechanism are available on the creck website, while briefy summaries are reported in each subfolder.
The kinetic mechanism are organized according to the reactant-phase:
- Homogeneous Gas-Phase mechanisms address the reactivity of compounds reacting in gas-phase (e.g., hydrogen, gasolines).
These mechanisms can be also coupled to the other phase kinetics to study secondary gas-phase reactions.
To choose the proper kinetic mechanism, refer to the gas-phase readme subsection.
In general, kinetic models including pollutants formations are available for:
- Carbon Free fuels (e.g., Hydrogen and Ammonia) and eFuels (e.g., methanol and DME)
- Syngas and Natural Gas
- Gasolines and Biogasoline (refer to the readme subsection)
- Diesels and Biodiesels (refer to the readme subsection)
- Liquid-Phase mechanisms address decompositio of heavy fuels which thermally decompose before evaporating to gas-phase.
The main classes of compounds are:
- Plastics, which are considered as liquids as their degradation occurs in the molten state. Condensed-phase kinetic models are currently available for the main polymers (polyethylene, polypropylene, polystyrene, poly(ethylene terephthalate) and poly(vinyl chloride)) but further work to expand the polymer palette is under-way.
- Heavy Fuel Oils (HFO), which are further categorized as SARA or resins. The corresponding mechanisms will be published soon.
- Solid-Phase mechanisms address decomposition of solid fuels. The main fuels are:
- Biomass, accounting also for secondary gas-phase reactions of volatiles. As discussed in the readme file, the biomass model can be coupled to other gas-phase subsets.
- Coal, accounting for detailed release of nitrogen and sulphur pollutants and hetereogeneous char reactivity. Secondary gas-phase sulphur reactivity will be included in the next releases of the gas-phase mechanism.
- Heterogeneous-Surface mechanisms are heterogeneous surface models for a broad range of applications. Currently the mechanism reported involve:
- pyrocarbon deposition, accounting both Chemical Vapour Infiltration and Deposition and methane pyrolysis.
- biochar oxidation accounting for secondary heterogeneous reactions of char obtained from biomass
All the files reported are text-files with "fake" modifiable extensions. Nevertheless, the following extensions are employed:
- gas kinetics are identified either by ".CKI" or ".gas"
- liquid kinetics are identified by ".liquid"
- solid kinetics are identified by ".solid"
- surface kinetics are identified by ".surface"
- thermodynamic files are identified by ".CKT", "thermo", or ".dat"
- transport files are identified by ".tra" or ".TRAN"
Do you need to simulate ideal reactors or laminar 1D flames? Why don't you try the OpenSMOKE++ Suite from CRECK Modeling Lab? The OpenSMOKE++ Suite is a collection of standard solvers for modeling the typical systems of interest in developing and testing detailed kinetic mechanisms (including thousands of species and reactions). The software is user-friendly, fast and free for academic users. Contact us at creckmodeling-dcmc@polimi.it if you are interested.
OpenSMOKE++ is a general framework developed by the CRECK Modeling Lab for numerical simulations of reacting systems with detailed kinetic mechanisms, including thousands of chemical species and reactions. OpenSMOKE++ can handle simulations of ideal reactors, shock-tubes, rapid compression machines, 1D laminar flames and multidimensional reacting systems, and it provides useful numerical tools such as the sensitivity and rate of production analyses. OpenSMOKE++ is distributed in three main packages:
- OpenSMOKE++ Suite: simulation of ideal reactors (batch, plug-flow, perfectly stirred reactors), shock-tubes, rapid compression machines, laminar 1D flames (freely propagating and burner stabilized flames, counter-flow diffusion flames)
- OpenSMOKE++4OpenFOAM: solvers for steady-state and unsteady reacting flows in arbitrarly complex multidimensional geometries with detailed kinetic mechanisms (based on OpenFOAM)
- DoctorSMOKE++: automatic reduction of detailed kinetic mechansims to a skeletal level, to allow their use in large scale CFD simulations.