514
BURCAT AND DVINYANINOV
Phase Chemical Kinetics. Sandia Report SAND 89-
8009B. U.C-706, 1992.
important, and the rate constant of this reaction that
fits best is the one found experimentally [22].
7. R. V. Serkauskas, M. Frenklach, H. Wang, C. T. Bow-
man, G. P. Smith, D. M. Golden, W. C. Gardiner, and
V. Lissianski, An Optimized Detailed Chemical Mecha-
nism for Methane Combustion, Gas Research Institute
Topical Report 1994.
8. C. K. Westbrook, W. J. Pitz, M. M. Thornton, and P. C.
Malte, Comb. Flame, 72, 45 (1988); W. J. Pitz, C. K.
Westbrook, W. M. Proscia, and F. L. Dryer, A Compre-
hensive Chemical Kinetic Reaction Mechanism for the
Oxidation of N Butane, 20-th Comb. Symp., 1984, pp.
831–843.
9. J. L. Emdee, K. Brezinsky, and I. Glassman, J. Phys.
Chem., 96, 2151, (1992), F. N. Egolffopoulos, D. X.
Du, and C. K. Law, Comb. Sci. Tech., 83, 33 (1992).
10. J. A. Miller and C. F. Melius, Combust. Flame, 91, 21
(1992).
C3H4 (allene) EF C3H4 (propyne)
(28)
In conclusion, the reduced mechanism permits the
decipheration of the decomposition mechanism, and
points out the most important reaction in the process
which is the ring opening. It also reproduces almost
exactly the results obtained with the full mechanism.
The full mechanism, however, can reproduce the pro-
duction of additional species, many of which were
not identified in this study but were reported in exper-
iments using mixtures with higher concentration of
cyclopentadiene [2].
11. M. Frenklach, D. W. Clary, T. Yuan, W. C. Gardiner,
and S. E. Stein, Combust. Sci. Technol., 50, 79 (1986).
12. A.M. Dean, J. Phys. Chem., 94, 1432 (1990).
13. R. D. Kern, K. Xie, H. Chen, and J. H. Kiefer, High
Temperature Pyrolysis of Acetylene and Diacetylene
behind Reflected Shock Waves, 23 Combust Symp.,
(1990), pp. 69–75.
14. C. H. Wu, and R. D. Kern, J. Phys. Chem., 91, 6291
(1987).
15. W. Tsang and R. F. Hampson, J. Phys. Chem. Ref.
Data, 15, 1087 (1986).
This research was supported by a grant from the G.I.F. Ger-
man Israeli Foundation for Scientific Research and Devel-
opment. M. D. also acknowledges partial funding by a
grant from the Ministry of absorption of Israel, and by a
grant from the Technion Vice-President for Research fund.
The authors thank Dr. E. Olchansky and Dr. C. Sokolinsky
for computer simulation. Special thanks are extended to
Prof. Assa Lifshitz for very fruitful discussions.
16. J. Warnatz, Chemistry of High Temperature Combus-
tion of Alkanes up to Octane, 20-th Comb. Symp.,
1984, pp. 845–855.
BIBLIOGRAPHY
17. M. Karni, I. Oref, and A. Burcat, J. Phys. Chem. Ref.
Data, 20, 665 (1991).
1. M. B. Colket, The Pyrolysis of Cyclopentadiene, East-
ern States Section of Combustion Institute annual
meeting, Orlando, 1990, Paper 1.
2. R. G. Butler, A Flow Reactor Study of the Oxidation of
1,3-Cyclo-Pentadiene, MSc. Thesis, Princeton Univer-
sity, 1992.
3. O. S. L. Bruisma, P. J. J. Tromp, H. J. J. de Sauvage
Nolting, and J. A. Moulijn, Fuel, 67, 334 (1988).
4. E. Gey, B. Ondrushka, and G. Zimmermann, J. Prakt.
Chem, 329(3), 511 (1987).
18. M. Frenklach, Reduction of Chemical Reaction Models
in Numerical Approaches to Combustion Modeling,
Chap. 5, E. S. Oran and J. P. Boris, Eds., Progress in
Astronautics & Aeronautics, 1991, Vol. 135, pp.
129–154.
19. A. Burcat, M. Dvinyaninov, E. Olchanski, and Ch.
Sokolinski, Detailed Combustion Kinetics of Cyclopen-
tadiene, Combust. Flame, submitted.
20. C. F. Melius, BAC/MP4 ab-initio calculation database,
Sandia Co.
21. S. E. Stein, NIST Structures and Properties, Computer-
ized Database #25, Gaithersburg, Maryland, 1994.
22. A. Lifshitz, M. Frenklach, and A. Burcat, J. Phys.
Chem., 79, 1148 (1975).
5. A. Burcat and B. McBride, 1995 Thermodynamic
Database for Combustion and Air Pollution Use, Tech-
nion Aerospace Engineering (TAE) Report # 732, Jan-
uary 1995.
6. J. Kee, F. M. Rupley, and J. A. Miller, Chemkin-II A
Fortran Chemical Kinetic Package for Analysis of Gas