Chem. J. Chinese Universities ›› 2015, Vol. 36 ›› Issue (1): 149.doi: 10.7503/cjcu20140603
• Physical Chemistry • Previous Articles Next Articles
MA Peng1, SONG Jinou1,*(), SONG Chonglin1, LÜ Gang1, CHEN Chaoxu1, YANG Chuanwang2
Received:
2014-07-01
Revised:
2014-12-23
Online:
2015-01-10
Published:
2014-12-23
Contact:
SONG Jinou
E-mail:songjinou@tju.edu.cn
Supported by:
CLC Number:
TrendMD:
MA Peng, SONG Jinou, SONG Chonglin, LÜ Gang, CHEN Chaoxu, YANG Chuanwang. Effect of H-atom Abstraction Reactions Among C2H3, C2H5OH and CH3HCO on the Combustion of Ethanol-Hydrocarbon Fuels†[J]. Chem. J. Chinese Universities, 2015, 36(1): 149.
Path | Reaction | A | n | E/(J·mol-1) |
---|---|---|---|---|
1 | C2H3+C2H5OH=C2H4+C2H5O | 2.61×10-1 | 3.93 | 5410 |
2 | C2H3+C2H5OH=C2H4+CH3CHOH | 3.99×10-1 | 3.82 | 19960 |
3 | C2H3+C2H5OH=C2H4+C2H4OH | 1.18×10-1 | 4.13 | 37150 |
4 | C2H3+CH3HCO=C2H4+CH3CO | 9.32×10-1 | 3.74 | 5060 |
5 | C2H3+CH3CO =C2H4+CH2HCO | 4.12×10-1 | 3.83 | 16800 |
Table 1 Rate coefficient of the new reactions[k=ATnexp(-E/RT)]
Path | Reaction | A | n | E/(J·mol-1) |
---|---|---|---|---|
1 | C2H3+C2H5OH=C2H4+C2H5O | 2.61×10-1 | 3.93 | 5410 |
2 | C2H3+C2H5OH=C2H4+CH3CHOH | 3.99×10-1 | 3.82 | 19960 |
3 | C2H3+C2H5OH=C2H4+C2H4OH | 1.18×10-1 | 4.13 | 37150 |
4 | C2H3+CH3HCO=C2H4+CH3CO | 9.32×10-1 | 3.74 | 5060 |
5 | C2H3+CH3CO =C2H4+CH2HCO | 4.12×10-1 | 3.83 | 16800 |
Pathway | k/s-1 | |||
---|---|---|---|---|
C2H3 | CH3 | OH | H | |
a | 6.81×1010 | 5.39×1010 | 2.60×1012 | 2.04×1011 |
b | 1.03×1010 | 2.61×1011 | 1.31×1012 | 1.64×1012 |
c | 3.09×109 | 2.39×1011 | 1.05×1012 | 1.67×1012 |
d | 8.42×1010 | 7.52×1010 | 4.75×1011 | 9.18×1011 |
e | 1.50×1010 | 3.47×1010 | 2.47×1012 | 1.54×1013 |
Table 2 Reaction rate constants comparison with other intermediates in similar reactions at 1000 K*
Pathway | k/s-1 | |||
---|---|---|---|---|
C2H3 | CH3 | OH | H | |
a | 6.81×1010 | 5.39×1010 | 2.60×1012 | 2.04×1011 |
b | 1.03×1010 | 2.61×1011 | 1.31×1012 | 1.64×1012 |
c | 3.09×109 | 2.39×1011 | 1.05×1012 | 1.67×1012 |
d | 8.42×1010 | 7.52×1010 | 4.75×1011 | 9.18×1011 |
e | 1.50×1010 | 3.47×1010 | 2.47×1012 | 1.54×1013 |
Mixture | Equivalence ratio | Flow rate/(L·min-1) | Inlet temperature/K | Pressure/Pa |
---|---|---|---|---|
n-C7H16/O2/Ar | 1.0 | 0.0914/1/0.8 | 498 | 4000 |
n-C7H16/C2H5OH/O2/Ar | 1.0 | 0.065/0.14/1/0.8 | 473 | 4000 |
i-C8H18/O2/Ar | 1.0 | 0.127/1.574/0.8 | 498 | 4000 |
i-C8H18/C2H5OH/O2/Ar | 1.0 | 0.089/0.154/1.574/0.8 | 473 | 4000 |
Table 3 Experimental parameters
Mixture | Equivalence ratio | Flow rate/(L·min-1) | Inlet temperature/K | Pressure/Pa |
---|---|---|---|---|
n-C7H16/O2/Ar | 1.0 | 0.0914/1/0.8 | 498 | 4000 |
n-C7H16/C2H5OH/O2/Ar | 1.0 | 0.065/0.14/1/0.8 | 473 | 4000 |
i-C8H18/O2/Ar | 1.0 | 0.127/1.574/0.8 | 498 | 4000 |
i-C8H18/C2H5OH/O2/Ar | 1.0 | 0.089/0.154/1.574/0.8 | 473 | 4000 |
Fig.4 C2H4 molar fraction in the flames compared with experimental data (A) Octane flame and octane/ethanol flame; (B) heptane flame and heptane/ethanol flame.
Fig.5 C2H2 molar fraction in the flames compared with experimental data(A) Octane flame and octane/ethanol flame; (B) heptane flame and heptane/ethanol flame.
Fig.6 C3H4 molar fraction in the flames compared with experimental data(A) Octane flame and octane/ethanol flame; (B) heptane flame and heptane/ethanol flame.
Fig.7 C4H4 molar fraction in the flames compared with experimental data (A) Octane flame and octane/ethanol flame; (B) heptane flame and heptane/ethanol flame.
Species | r(C2H2) | r(C2H4) | r(C3H4) | r(C4H4) | ||||
---|---|---|---|---|---|---|---|---|
Heptane | Octane | Heptane | Octane | Heptane | Octane | Heptane | Octane | |
Mech-3(path 3) | 1.34 | 1.12 | 0.92 | 0.56 | 0.91 | 0.84 | 0.93 | 0.90 |
Mech-2(path 2) | 1.16 | 1.04 | 1.11 | 0.71 | 0.86 | 0.86 | 0.91 | 0.87 |
Mech-1(path 1) | 1.10 | 0.93 | 1.22 | 0.84 | 0.90 | 0.93 | 0.88 | 0.91 |
Expt. | 1.10[ | 0.76[ | 1.00[ | 0.78[ | 0.80[ | 0.97[ | 1.10[ | 0.86[ |
Table 4 Peak concentration ratio(r) on these species in different flames*
Species | r(C2H2) | r(C2H4) | r(C3H4) | r(C4H4) | ||||
---|---|---|---|---|---|---|---|---|
Heptane | Octane | Heptane | Octane | Heptane | Octane | Heptane | Octane | |
Mech-3(path 3) | 1.34 | 1.12 | 0.92 | 0.56 | 0.91 | 0.84 | 0.93 | 0.90 |
Mech-2(path 2) | 1.16 | 1.04 | 1.11 | 0.71 | 0.86 | 0.86 | 0.91 | 0.87 |
Mech-1(path 1) | 1.10 | 0.93 | 1.22 | 0.84 | 0.90 | 0.93 | 0.88 | 0.91 |
Expt. | 1.10[ | 0.76[ | 1.00[ | 0.78[ | 0.80[ | 0.97[ | 1.10[ | 0.86[ |
Fig.8 Pathways in n-heptane/O2/Ar(A) and iso-octane/O2/Ar(B) flames Numerical values correspond to the percent contribution to the fuel carbon conversion.
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