Chemical Mechanisms Data

The website links shown on this page provide data in CHEMKIN format. If you have a website that provides CHEMKIN-compatible data, which you would like us to include on this page, please let us know! Contact reactiondesign-info@ansys.com.

  • NIST provides an online Chemical Kinetics Database that can be searched for specific reactions, as well as the NIST Webbook that may be a source for thermodynamic data. In the latter link, users should examine the data units carefully as some conversion may be necesary.

  • Another source for reaction rates of individual reactions and thermodynamic data of species is the website for the IUPAC Subcommittee for Gas Kinetic Data Evaluation.

  • Lawrence Livermore National Laboratory has posted combustion mechanisms, including thermodynamic data, transport data, and reaction sets for flame simulations with hydrogen and various hydrocarbon fuels.

  • Hydrocarbon-based reaction mechanisms can be found at the Åbo Akademi Inorganic Chemistry Group research site.

  • A mechanism library is provided by the Explosion Dynamics Laboratory at CalTech. This contains links to a number of downloadable reaction mechanisms for combustion and detonation systems compiled from various authors.

  • The Combustion Division of the Center for Energy Research at the University of California-San Diego has posted Chemical-kinetic Mechanisms for Combustion Applications, including nitrogen, JP10 and heptane chemistry.

  • The Combustion Group at Princeton University provides mechanisms for combustion of chlorinated and fluorinated compound mixtures with methane, and for high-pressure methane and propane flames.

  • The Combustion Laboratory at the University of Southern California has developed combustion mechanisms for normal-alkane, branched-alkane, normal-alkene, branched-alkene and simple aromatics combustion. These compounds are the major constituents of the modern gasoline, diesel and jet fuels. You may need to contact these researchers directly to obtain links to their mechanisms

  • The University of Leeds in the UK and the Eötvös University (ELTE) in Hungary provides combustion mechanisms as well as utilities for mechanism analysis (KINALC) and mechanism modification (MECHMOD). There are two mirrored sites for data and code downloads: the Leeds Combustion Group and the ELTE Combustion Group.

  • Sandia National Laboratories' Combustion Research Facility hosts the site: Thermochemistry Database and Models for High Temperature Materials Processing, Combustion, and Corrosion. The site includes data for both gas-phase and condensed species. In addition, skeletal mechanisms for combustion can be found in CHEMKIN format at the Sandia-sponsored Turbulent Non-mixed Flame Workshop page.

  • Professor Alexander Burcat of Technion Israeli Institute of Technology has posted his database of thermodynamic properties. It is available at http://garfield.chem.elte.hu/Burcat/burcat.html. The data has been collected from many sources and is critically reviewed and frequently updated by Professor Burcat. The BURCAT.THR file is in CHEMKIN format but contains comments and descriptive text about each species, so that file would require some user manipulation (commenting out text lines) in order to use directly in CHEMKIN programs.

  • The Gas Research Institute (GRI) funded development of the GRI-mech, which is a CHEMKIN mechanism for natural gas combustion, including thermodynamic properties and rates. You can download the most recent version of GRI-mech from the GRI-mech website.

  • U. Wisconsin has posted a reduced n-heptane mechanism to represent diesel combustion, on their Engine Research Center (ERC) website.