README.md

Kinetic-Mechanisms

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. Please contact us at [email protected] for questions and comments.

Choice of Kinetic Mechanisms

The kinetic mechanism are organized according to the reactive-phase:

• Homogeneous Gas-Phase mechanisms address compounds reacting in gas-phase (e.g., H₂, gasolines, diesels).

  For a detailed list of gas-phase kinetic mechanism → Click here.

  Mail us for other mechanisms!

  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
  • 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
  • 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 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 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 mechanisms are heterogeneous surface mechanisms (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.

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"

OpenSMOKE++ Suite: numerical simulations of kinetic mechanisms

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 [email protected] 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.