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Download: Mechanism,
Thermochemical, and Transport Databases in
ChemKin format.
Release notes: This interim version
of JetSurF (version 1.1) consists of 352 species and 2083 reactions. JetSurF
1.1 adds the pyrolysis and oxidation kinetics of n-butylcyclohexane at high temperatures into JetSurF 1.0. The development effort centers on n-butyl-cyclohexane, but the model
includes also the high-temperature chemistry of n-propylcyclohexane, ethylcyclohexane, methylcyclohexane and
cyclohexane. The model is
“un-tuned” and work-in-progress. The development effort centers on achieving
consistent kinetic parameter assignment and predictions for a wide range of
hydrocarbon compounds. This effort is
reflected in the validation tests documented in the Performance
that we know page.
JetSurF 1.1 is an
extension to JetSurF
version 1.0 – a detailed model that describes the pyrolysis
and oxidation kinetics of normal alkanes up to n-dodecane at high temperatures. JetSurF 1.0 consists of 194
species and 1459 reactions and has been was validated against
experimental data ranging from laminar flame speeds, ignition delay times behind
shock waves, to species profiles in flow reactors. JetSurF 1.0 is appended here with a set of reactions (158
species and 624 reactions) to describe high-temperature pyrolysis and
oxidation of cyclohexane and its derivatives. The following class of major reactions of cyclic-alkanes have been considered: |
|
Reaction type |
Source and Method
of Rate Estimation |
Pressure |
|
C-C bond fission on the lateral alky group (conserving the ring) |
Back rate constant from 2C2H5
→ n-C4H10
(k∞) |
No |
|
C-C bond fission on the cyclic structure (opening
the ring) |
|
|
|
H-abstraction by H, O, O2, HO2
and CH3 |
Cohen’s method. Used the rate constants of C3H8
+ X → n-C3H7 or i-C3H7 + HX |
N/A |
|
Mutual isomerization of alkyl radicals |
Tsang, Manion
and co-workers. n-pentyl
[1], n-hexyl [2], n-heptyl [3], n-octyl [4]. Rate parameters for the CkH2k+1
(9≤ k ≤ 12) radicals
are equal to those of n-octyl [4]. |
Yes |
|
All possible C-C bond b-scission in alkyl radicals |
See
above |
Yes |
|
Other details for the reaction kinetics of
cyclohexane and its derivatives will be provided in the near future. Additional information may also be found in JetSurF1.0 release notes. Lennard-Jones
parameters for long-chain alkanes were estimated the correlations of
corresponding states of Tee et al. [5], as discussed in [6]. |
|
1.
W. Tsang, J. A. Walker, J. A.
Manion, Proc. Combust. Inst. 27 (1998) pp.135-142. 2. W. Tsang, J. A. Walker, J. A. Manion,
Proc. Combust. Inst. 31 (2007) pp.141-148. 3. W. Tsang, I. A. Awan, W. S. McGivern, J. A.
Manion, Soot precursor from real fuels: the unimolecular reaction of fuel radicals. In Combustion Generated Fine Carbonaceous
Particles (H. Bockhorn, A. D’Anna, A. F. Sarofim, H. Wang, Eds.), Karlsruhe University
Press, in press, 2008. 4. W. Tsang, W. S. McGivern, J. A. Manion, Proc. Combust. Inst. 32 (2009) 131-138. 5. S. Tee, 6. Holley, A. T., You, X., Dames, E., Wang,
H., Egolfopoulos, F. N. Proc. Combust. Inst. 32 (2009) 1157-1163. |