Kinetic Mechanisms

Read here to download our detailed kinetic mechanisms

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Kinetic mechanisms

All kinetic mechanisms for gas, liquid and solid fuels, are available on GitHub. 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. Please contact us at creckmodeling-dcmc@polimi.it for questions and comments.

Download the mechanisms from GitHub

Choice of Kinetic Mechanisms

The kinetic mechanism are organized according to the reactive-phase. Mail us for other mechanisms! The files employ the following extensions (although are text-files with “fake” modifiable extensions):

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”

Homogeneous Gas-Phase

These mechanisms address compounds reacting in gas-phase (e.g., H₂, gasolines, diesels).

For a detailed list of gas-phase kinetic mechanisms → See the table here.

Quick choice of gas kinetic mechanism:
HT = High-Temperature, LT = Low-Temperature, NOx = sub-module for nitrogen-oxides and ammonia, Soot = sub-module for soot particles

Hydrogen (H₂): HT • HT+NOx
Ammonia (NH₃): HT+LT • CH4/NH3
Methane (CH₄): HT • HT+NOx • HT+SOOT • HT+NOx+SOOT
Natural Gas/LPG (C₁-C₄): HT • HT+NOx • HT+SOOT • HT+NOx+SOOT
Methanol (CH₃OH): HT • HT+NOx • HT+SOOT • HT+NOx+SOOT
DME (CH₃OCH₃): HT • HT+LT
Hydrogen sulfide (H2S): HT+LT • CH4/H2S
Gasoline/Biogasoline → refer to this readme subsection
Jet-fuels → refer to this readme subsection
Diesel/Biodiesel/Bio-oil → refer to this readme subsection

Liquid-Phase

These mechanisms address heavy fuels which decompose before evaporating (Plastics). HFO mechanisms will be published soon.

Quick choice of plastics kinetic mechanism

Polyethylene High-Density (HDPE): semi-detailed • reduced • multi-step
Polyethylene Low-Density (LDPE): semi-detailed • reduced • multi-step
Polypropylene (PP): semi-detailed • reduced • multi-step
Polystyrene (PS): semi-detailed • reduced • multi-step
Poly(ethylene terephthalate) (PET): semi-detailed • multi-step
Poly(vinyl chloride) (PVC): semi-detailed

Solid-Phase

These mechanisms address decomposition of solid fuels (e.g., Biomass , Coal)

Quick choice of solid-phase kinetic mechanism

Biomass mechanism, accounting also for secondary gas-phase reactions of volatiles.
Coal mechanism, accounting for detailed release of N and S pollutants and char reactivity. Secondary gas-phase sulphur reactivity will be included in the next releases of the gas-phase mechanism.

Heterogeneous-Surface

These mechanisms address heterogeneous surface reactions (e.g., CVI-CVD, Char).

Quick choice of surface kinetic mechanism

Pyrocarbon deposition mechanism, accounting both Chemical Vapour Infiltration and Deposition and methane pyrolysis.
Biochar oxidation mechanism, accounting for secondary heterogeneous reactions of char obtained from biomass.