Kinetics databases

Tsang, W. Progress in the development of combustion kinetics databases for liquid fuels, Data Sci.., 3, 1, 2004. 

National Institute of Standards and Technology Chemical Kinetics Database on the Web, Standard Reference Database 17, Version 7.0, Release 1.1 (2000). http //kinetics.nist.gov/. 

WG Mallard, F Westley, JT Herron, RF Hempson. NIST Chemical Kinetics Database, Version 6.0. Gaithersburg NIST, 1994. 

The increase in thermochemical and kinetic databases and the development of fast and affordable personal computers and workstations have enabled the use of many programs for studying combustion kinetics problems. In this appendix, a listing of some of the available programs for studying combustion phenomena is provided. 

NIST Chemical Kinetics Database, Mallard, N. G Westley, F Herron, J. T Hampson, R. F. and Frizzell, D. H. NIST, NIST Standard Reference Data, Gaithersburg, MD, 1993. A computer program for IBM PC and compatibles for reviewing kinetic data by reactant, product, author, and citation searches and for comparing existing data with newly evaluated data. 

Finally, the National Institute of Standards and Technology (NIST) in the United States has several chemical kinetics databases that are available for purchase from the Office of Standard Reference Data at NIST. The NIST Standard Reference Data Base 17 gives gas-phase rate constants through 1993 and Data Base 40 gives solution-phase data through 1992. In addition, aqueous-phase data are available through the Radiation Chemistry Data Center of the Notre Dame Radiation Laboratory (http //www.rcdc.nd.edu/). 

NIST Standard Reference Data Base 40 NDRL/NIST Solution Kinetic Database, Version 2.0. Data compiled and evaluated by A. B. Ross, B. H. J. Bielski, G. V. Buxton, D. E. Cabeli, C. L. Greenstock, W. P. Helman, R. E. Huie, J. Grodkawski, and P. Neta. Database developed by W. G. Mallard, A. B. Moss, and W. P. Helman (1994). 

Tsang and Herron Chemical Kinetic Database for Propellant Combustion I. Reactions Involving NO, NO2, HNO, HNO2, HCN and N20 [408] II. Reactions Involving CN, NCO and HNCO [405]... 

Tsang Chemical Kinetic Database for Hydrocarbon Pyrolysis [406]... 

Herron Evaluated Chemical Kinetic Database for the Reactions of Atomic Oxygen with Saturated Organic Compounds in the Gas Phase [172]... 

Find, using available chemical kinetics databases, previous determinations of the rate constant for this reaction. Select the most reliable value, and discuss the choice in terms of the way the rate constant was determined. 

Develop a reaction mechanism for iodine (I2-O2-H2 system) from the information in the NIST Chemical Kinetics Database [256], Start with the H2-O2 reaction subset hydrogen.mec. Using the database, identify the relevant reactions with I2. Add these reactions to the starting mechanism, including product channels and rate constants. List the additional I-containing species formed in reactions of I2. Extend the reaction mechanism with reactions of these species. Continue this procedure until reactions of all relevant iodine species in the I2-O2-H2 system is included in the mechanism. 

W.G. Mallard, F. Westley, J.T. Herron, R.F. Hampson, and D.H. Frizzell. NIST Chemical Kinetics Database, Windows Version 2Q98. Technical Report NIST Standard Reference Database 17, National Institute of Standards and Technology, 1998. 

W. Tsang. Chemical Kinetic Database for Hydrocarbon Pyrolysis. Ind. Eng. Chem. Res., 31 3-8,1992. 

A good source of experimental data is the NIST kinetics database http //kinetics.nist.gov. 

Mechanistic models, i.e., those involving the elementary transitions (steps) of active centers and therefore often free-radical or ionic intermediates, have the advantage of being rich in chemical significance. The large number of parameters they contain is a true reflection of the diversity of nature s reactions, but often imposes serious limitations related to the lack of a quantitative kinetics database. Moreover, these models are often numerically stiff and can impose a considerable CPU demand. An acceptable research CPU demand will often not meet the needs of industrial practice. 

Step are collected in the chemical kinetics database (Mallard et al., 1998). In contrast, the photolysis of air-saturated aqueous solutions of tetrachloroethene at X of... 

Mallard WG, Westley F, Herron JT, Hamp-SON RF, Frizzell DH (1998) NIST Chemical Kinetics Database, Version 2Q98, National Institute of Standards and Technology, Gaithersburg cited in Prager and Hartmann (2001). 

The discovery in 1962 of the intense absorption band of eaq (Amax 720 nm, Cmax 1900 m mor ) [56] in pulse radiolysis experiments on aqueous solutions was made almost simultaneously at Mount Vernon Hospital [57] and Manchester [58], and provided an extremely useful method for measuring the rate constants for the reaction of this species with a variety of compounds. As mentioned in the Introduction, reactions of the hydrated electron are electron-transfer reactions. The first paper dealing with this type of measurement appeared in 1963 [59] and contained the rate constants for the reactions of Caq with H, H2O2, and O2. Many other rate constants for the reactions of Caq were determined in the following years. The NDRL/ NIST Solution Kinetics Database, Version 3, which covers the literature up to 1994, contains nearly two thousand entries for this type of reaction, almost all of them obtained by means of pulse radiolysis [7a]. In many cases, the rate constant for a given reaction has been determined more than once for example, the rate constants for the reaction of Caq with H+, NOs , C6H5NO2, Ag+, Cu +, and MV + (l,l -dimethyl-4,4 -bipyridinium) have been determined 19, 16, 14, 11, 10, and 8 times, respectively [7a]. 

NBA Nuclear Science Committee (1996) Survey of thermodynamic and kinetic databases, http //www.nea.fr/html/ science/chemistry/tdbsurvey.Html. 

---