Abstract
The kinetics of oxidation of 1-methylnaphthalene have been studied in a jet stirred reactor (800 ≤ T/K ≤ 1421, 1 ≤ P/atm ≤ 10, 0.5 ≤ equivalence ratio ≤ 1.5). Molecular species concentration profiles of reactants, stable intermediates and final products were measured by sonic probe sampling followed by on-line GC-MS analyses and off-line GC-TCD-FID and GC-MS analyses. The oxidation of 1-methylnaphthalene was modeled using a detailed chemical kinetic reaction mechanism (146 species and 1041 reactions, most of them reversible). The proposed kinetic scheme was also validated simulating ignition delay times of 1-methylnaphthalene/air mixtures taken from the literature. Sensitivity analyses were performed and reaction path analyses, based on rates of reaction, were used to interpret the results.
PSA Peugeot Citroën is gratefully acknowledged for supporting this research. A.R. and K M. thanks ANRT for CIFRE grants. The authors are grateful to Dr. M. Cathonnet for his interest in this work.
Notes
Note: (a) Pitsch, Citation1996; (b) Leung et al., Citation1995; (c) Bittker, Citation1991; (d) Emdee et al., Citation1992; (e) Brezinsky et al., Citation1984; (f) Colket et al., Citation1994; (g) Baulch et al., Citation1994; (h) Hippler et al., Citation1991; (i) Brand et al., Citation1990; (j) Asaba et al., Citation1971; (k) This work; (l) Kiefer et al., Citation1985; (m) Grela et al., Citation1986; (n) Marinov et al., Citation1996; (o) Chang et al., Citation2000; (p) Zhang et al., Citation1989; (q) Davis et al., Citation1996; (r) Based on Lin and Lin, Citation1986 and Frank et al., Citation1994
Pitsch
,
H.
(
1996
)
Detailed kinetic reaction mechanism for ignition and oxidation of 1-Methylnaphtalene
.
Proc. Combust. Instit.
,
26
,
721
.
Leung
,
K.M.
and
Lindstedt
,
R.P.
(
1995
)
Detailed kinetic modeling of C1–C3 alkane diffusion flames
.
Combust. Flame
,
102
,
129
.
Bittker
,
D.A.
(
1991
)
Detailed mechanism for oxidation of benzene
.
Combust. Sci. Technology.
79
,
49
.
Emdee
,
J.L.
,
Brezinsky
,
K.
, and
Glassman
,
I.
(
1992
)
A kinetic model for the oxidation of toluene near 1200 K
.
J. Phys. Chem.
,
96
,
2151
–
2161
.
Brezinsky
,
K.
,
Litzinger
,
T.A.
, and
Glassman
,
I.
(
1984
)
The high temperature oxidation of the methyl side chain of toluene
.
Int. J. Chem. Kinet.
,
16
,
1053
.
Colket
,
M.B.
and
Seery
,
D.J.
(
1994
)
Reaction mechanisms for toluene pyrolysis
.
Proc. Combust. Instit.
,
25
,
883
.
Baulch
,
D.L.
,
Cobos
,
L.J.
,
Cox
,
R.A.
,
Frank
,
P.
,
Hayman
,
G.
,
Just
,
Th.
,
Kerr
,
J.A.
,
Murrells
,
T.
,
Pilling
,
M.J.
,
Troe
,
J.
,
Walker
,
R.W.
, and
Warnatz
,
J.
(
1994
)
Evaluated kinetic data for combustion modelling. supplement I
.
J. Phys. Chem. Ref. Data
,
23
,
847
.
Hippler
,
H.
,
Reihs
,
C.
, and
Troe
,
J.
(
1991
)
Shock tube UV absorption study of the oxidation of benzyl radicals
.
Symp. Int. Combust. Proc.
,
23
,
21
.
Brand
,
U.
,
Hippler
,
H.
,
Lindemann
,
L.
, and
Troe
,
J.
(
1990
)
C–C and C–H bond splits of laser excited aromatic molecules. I. Specific and thermally averaged rate constants
.
J. Phys. Chem.
,
94
,
6305
.
Asaba
,
T.
and
Fuji
,
N.
(
1971
)
Shock-tube study of high-temperature pyrolysis of benzene
.
Proc. Combust Inst.
13
,
155
–
164
.
Kiefer
,
J.H.
,
Mizerka
,
L.J.
,
Patel
,
M.R.
, and
Wei
,
H.C.
(
1985
)
A shock tube investigation of major in the high-temperature pyrolysis of benzene
.
J. Phys. Chem.
,
89
,
2013
.
Grela
,
M.A.
and
Colussi
,
A.J.
(
1986
)
Kinetics and mechanism of the thermal decomposition of unsaturated aldehydes: Benzaldehyde, 2-butenal and 2-furaldehyde
.
J. Phys. Chem.
,
90
,
434
.
Marinov
,
N.M.
,
Pitz
,
W.J.
,
Westbrook
,
C.K.
,
Castaldi
,
M.J.
, and
Senkan
,
S.M.
(
1996
)
Modeling of aromatic and polycyclic aromatic hydrocarbon formation in premixed methane and ethane flames
.
Combust. Sci. and Technolgy
,
116–117
,
211
.
Chang
,
A.Y.
,
Bozzelli
,
J.W.
, and
Dean
,
A.M.
(
2000
)
Kinetic analysis of complex chemical activation and unmolecular dissociation reactions using QRRK theory and the modified strong collision approximation
.
Z. Phys. Chem.
,
214
,
1533
.
Zhang
,
H.X.
,
Ahonkhai
,
S.I.
, and
Back
,
M.H.
(
1989
)
Rate constants for abstraction of hydrogen from benzene, toluene, and cyclopentane by methyl and ethyl radical over the temperature range 650–770 K
.
Can. J. Chem.
,
67
,
1541
.
Davis
,
S.G.
,
Wang
,
H.
,
Brezinsky
,
K.
, and
Law
C.K.
(
1996
)
Laminar flame speeds and oxidation kinetics of benzene-air and toluene-air flames
.
Proc. Combust. Inst.
,
26
,
1025
.
Lin
,
C-Y.
and
Lin
,
M.C.
(
1986
)
Thermal decomposition of methyl phenyl ether in shock waves: The kinetics of phenoxy radical reactions
.
J. Phys. Chem.
,
90
,
425
.
Frank
,
P.
,
Herzler
,
J.
,
Just
,
Th.
, and
Wahl
,
C.
(
1994
)
High-temperature reactions of phenyl oxidation
.
Proc. Combust. Instit.
,
25
,
833
–
840
. Additional information
Notes on contributors
KARIM MATI
Present address: Veolia Environment, Limay, France.
ALAIN RISTORI
Present address: Faurecia Exhaust Systems, ITIS/AET/EC, Bavans, France.
GAËLLE PENGLOAN
Present address: PSA Peugeot Citroën, La Garenne, Colombe, France.