Reaction Mechanisms

The computation of a reactive-flow problem with detailed chemistry requires

• a reaction mechanism, together with
• thermodynamic data and, eventually,
• transport data.

Certain classes of problems, such homogeneous ignition processes or plugflow reactors, do not include diffusion in the formulation, and hence transport data are not required for such problems.

The internet provides a huge source of published mechanism data, and selected links to these are summarized here. If you know of a website that provides COSILAB-compatible data, which should be included here, please drop us a note through our standard contact form. 

Here are the links: 

• The Combustion Chemistry Centre at the National University of Ireland, Galway, provides reaction mechanisms and related data on

•  
  • hydrogen,
  • methylcyclohexane,
  • di-isobutylene,
  • natural-gas systems, and
  • biofuels.

• The Leeds Combustion Group at the University of Leeds, UK,  and the ELTE Combustion Group at the Eötvös University (ELTE)  in Budapest, Hungary, provide reaction mechanisms on two mirrored websites. The mechanisms are for

•  
  • methane,
  • NOx, and
  • SOx.

• The so-called GRI-mechanism was developed at the University of California at Berkeley, Stanford University, the University of Texas at Austin, and SRI International,  It is is an optimized detailed chemical reaction mechanism capable of representing natural gas flames and ignition processes.

• The Lawrence Livermore National Laboratory, California, USA, has posted mechanisms and data for
  
  
  • hydrogen,
  • ethanol,
  • di-methyl ether,
  • di-methyl carbonate,
  • CH4, C2H4, C2H6, C3H8, and nC4H10,
  • NOx and CH4, C2H4, C2H6, C3H6, and C3H8,
  • methyl butanoate and methyl formate,
  • heptane,
  • n-heptane,
  • iso-octane,
  • primary reference fuels (PRF): iso-octane / n-heptane mixtures.
  • organophosphorus compounds (DMMP, TMP and GB) under incineration conditions,
  • organophosphorus compounds in lean and rich Propane flames, 
  • organophosphorus compounds effect on flame speeds over a range of equivalence ratios.