General Database Overview    The NIST Detailed Chemical Kinetic Combustion Model Database provides detailed chemical kinetic models, along with supporting data and information, used in combustion modeling applications. This unified Web site provides the combustion community with the following databases: Chemical Kinetic Models used within the community for combustion simulations. Thermochemical Property Data for fuel components and reaction intermediates. Elementary Rate Coefficients for chemical reactions relevant to combustion. More Details (powerpoint)

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	Organization and Data Models Archival "flat file" listings of detailed chemical kinetic models with brief descriptions and links to papers, and related models. Dynamical "relational" listings of detailed chemical kinetic models with links to species molecular properties, primary thermochemical data, chemical reaction rate expressions, and bibliographic information, and other related information. Reactions Tools to search, manipulate, and compare individual reactions or reactions by class for specific detailed kinetic models or among models or build a model based on recommended values. Species Molecular identifiers such as CASNO, chemical names, etc. Molecular structures and chemical information such as structural/chemical formulae, SMILES strings, NIChI identifiers, MDL mol files, chemical classes, etc. Molecular properties such as experimental or calculated structures, vibrational frequencies, etc. Thermochemical data DfHo, So, Cp(T); NASA format polynomial fits, etc. Bibliography Bibliographic information supporting models, reactions, and species

	History and Relevance Combustion Simulation Databases Workshop The database was developed in response to a recommendation by participants in the "Workshop on Combustion Simulation Databases for Real Transportation Fuels" held September 4-5, 2003, at NIST in Gaithersburg, Maryland. (Report) Related to this effort are: Extensive compilation of all available thermochemical, chemical kinetic, and other relevant data. Critical evaluation and recommendation of data. Development of tools for facile comparison among data in chemical kinetic models. Identified Needs The "Workshop on Combustion Simulation Databases for Real Transportation Fuels" identified a strong need for "critically evaluated" databases of thermochemical properties and elementary reaction rate coefficients to support detailed chemical kinetic models. The existing evaluated databases addressing combustion needs are not continually updated, and consequently, often do not reflect current accepted "best" values. A critically evaluated database would target important combustion species. For each species, a critically evaluated database would list "recommended" numbers found by identifying the best data along with the set of other values available in the literature, including those from reviews, experimentally-derived data, values obtained from quantum calculations, as well as estimated values. The existence of critically evaluated databases would greatly reduce the extensive effort required of researchers when they need to trace and ascertain the quality and uncertainty of thermochemical and chemical kinetic data used in detailed chemical kinetic models for combustion applications. In addition, there was identified a strong need for a compilation of complete and reduced chemical kinetics models employed in combustion modeling applications. No database devoted to chemical kinetic models is readily available, nor is any organization known to be assembling such as database. (There are individual sites with collections of a number of models). Current Data Standards Currently there are no real standards for nomenclature, notation, and traceability. The absence of such standards and the absence of a central data repository prevents facile comparison of models developed by different researchers. These absences hamper efforts to determine why two models, for example, may predict the same results under one set of conditions, yet diverge as conditions change. Such comparisons are essential for identifying the absence of important elementary reactions and presence of inaccurate rate coefficients. Benefits to Combustion Community One of the conclusions of the workshop was that the creation of a detailed chemical kinetic model database would benefit all combustion modelers, and ultimately benefit industry, through rapid dissemination of improved models. The database would accelerate research directed to model optimization by bring about standards for nomenclature, notation, traceability, and communication. Implementation Issues There are a number of problematic issues with regard to implementation in order to establish a database for detailed chemical models, along with supporting data and information. There are no real standards for nomenclature, notation, and traceability. Data in many places. Data in many formats. Often lack of adequate documentation. Etc.

	Conventions Used Chemical Terminology Definitions

	Contacts and Credits List of Contributors

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