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NIST Chemical Kinetics Database as a Tool for Modeling.


pdf icon NIST Chemical Kinetics Database as a Tool for Modeling. (106 K)
Allison, T. C.

A4 - Real Fuels/Paper A20;

Combustion Institute/Western States, Central States and Eastern States. Fourth (4th) Joint Meeting of the U.S. Sections. Hosted by The Eastern States Section of the Combustion Institute and Drexel University. A4 - Real Fuels/Paper A20. March 20-23, 2005, Philadelphia, PA, 1-6 pp, 2005.

Keywords:

combustion; databases; reaction kinetics; vapor phases; chemical reactions

Abstract:

One of the most challenging aspects of creating predictive models is gathering the relevant data. Often data are hard to find or are in an inconvenient format. Reliably establishing the scientific pedigree of the data often presents a significant challenge as well. Within the chemical kinetics community, the NIST Chemical Kinetics Database is a major resource used to gather data on gas-phase chemical reactions. The data are useful for validating current models and constructing predictive models where data on elementary rate constants is needed. The advent of new computer technologies and standards is substantially impacting the way scientists work. NIST continues to explore new ways of delivering information in ways that make this information easily useable and targeted to users needs. In this talk an overview of the NIST Chemical Kinetics Database will be given with particular attention paid to newly developed and planned functionalities which address the above concerns. The NIST Chemical Kinetics Database is an important part of the Real Fuels project at NIST. The principles and practices described in this paper are being applied to the development of content for the Real Fuels project.