Chem. J. Chinese Universities ›› 2018, Vol. 39 ›› Issue (1): 95.doi: 10.7503/cjcu20170458
• Physical Chemistry • Previous Articles Next Articles
HU Xianzhong, YU Qingbo*(), LI Yanming
Received:
2017-07-14
Online:
2018-01-10
Published:
2017-12-18
Contact:
YU Qingbo
E-mail:yuqb@smm.neu.edu.cn
Supported by:
CLC Number:
TrendMD:
HU Xianzhong, YU Qingbo, LI Yanming. Skeletal and Reduced Mechanisms of Methane at O2/CO2 Atmosphere†[J]. Chem. J. Chinese Universities, 2018, 39(1): 95.
Model | Temperature/K | Pressure/Pa | Molar ratio of CH4/O2 | Molar ratio of O2/CO2 | Number of sample points |
---|---|---|---|---|---|
PSR | 300, 400, 500, 600 | 1.0×101325 | 0.30, 0.35, 0.40, 0.45, 0.50, 0.55, 0.60, 0.65, 0.70 | 0.21/0.79, 0.25/0.75, 0.29/0.71, 0.33/0.67 | 144 |
PREMIX | 300, 500, 700, 900 | 1.0×101325 | 0.30, 0.35, 0.40, 0.45, 0.50, 0.55, 0.60, 0.65, 0.70 | 0.21/0.79, 0.25/0.75, 0.29/0.71, 0.33/0.67 | 144 |
PFR | 1000, 1200, 1400, 1600, 1800, 2000 | 0.8×101325, 1.0×101325, 1.2×101325 | 0.30, 0.35, 0.40, 0.45, 0.50, 0.55, 0.60, 0.65, 0.70 | 0.21/0.79, 0.25/0.75, 0.29/0.71, 0.33/0.67 | 648 |
0D | 1000, 1200, 1400, 1600, 1800, 2000 | 1.0×101325, 1.5×101325, 2.0×101325 | 0.30, 0.35, 0.40, 0.45, 0.50, 0.55, 0.60, 0.65, 0.70 | 0.21/0.79, 0.25/0.75, 0.29/0.71, 0.33/0.67 | 648 |
Table 1 Parameters of sample points
Model | Temperature/K | Pressure/Pa | Molar ratio of CH4/O2 | Molar ratio of O2/CO2 | Number of sample points |
---|---|---|---|---|---|
PSR | 300, 400, 500, 600 | 1.0×101325 | 0.30, 0.35, 0.40, 0.45, 0.50, 0.55, 0.60, 0.65, 0.70 | 0.21/0.79, 0.25/0.75, 0.29/0.71, 0.33/0.67 | 144 |
PREMIX | 300, 500, 700, 900 | 1.0×101325 | 0.30, 0.35, 0.40, 0.45, 0.50, 0.55, 0.60, 0.65, 0.70 | 0.21/0.79, 0.25/0.75, 0.29/0.71, 0.33/0.67 | 144 |
PFR | 1000, 1200, 1400, 1600, 1800, 2000 | 0.8×101325, 1.0×101325, 1.2×101325 | 0.30, 0.35, 0.40, 0.45, 0.50, 0.55, 0.60, 0.65, 0.70 | 0.21/0.79, 0.25/0.75, 0.29/0.71, 0.33/0.67 | 648 |
0D | 1000, 1200, 1400, 1600, 1800, 2000 | 1.0×101325, 1.5×101325, 2.0×101325 | 0.30, 0.35, 0.40, 0.45, 0.50, 0.55, 0.60, 0.65, 0.70 | 0.21/0.79, 0.25/0.75, 0.29/0.71, 0.33/0.67 | 648 |
Rank | PREMIX | Rank | PSR | Rank | PFR | Rank | 0D |
---|---|---|---|---|---|---|---|
1 | C | 1 | CH3O | 1 | C | 1 | CH |
2 | CH2(S) | 2 | CH2(S) | 2 | CH | 2 | C |
3 | CH | 3 | CH | 3 | HCCO | 3 | HCCO |
4 | CH2OH | 4 | C | 4 | CH2OH | 4 | CH2(S) |
5 | HCCO | 5 | HCCO | 5 | CH2(S) | 5 | CH2OH |
6 | HCO | 6 | CH2OH | 6 | CH2 | 6 | CH2 |
7 | CH2 | 7 | HCO | 7 | HCO | 7 | CH3O |
8 | CH3O | 8 | H2O2 | 8 | CH3O | 8 | HCO |
9 | CH2CO | 9 | CH2 | 9 | H | 9 | CH2CO |
10 | HO2 | 10 | CH2CO | 10 | CH2CO | 10 | C2H4 |
Table 2 Order of quasi-steady-state components in four reactor models
Rank | PREMIX | Rank | PSR | Rank | PFR | Rank | 0D |
---|---|---|---|---|---|---|---|
1 | C | 1 | CH3O | 1 | C | 1 | CH |
2 | CH2(S) | 2 | CH2(S) | 2 | CH | 2 | C |
3 | CH | 3 | CH | 3 | HCCO | 3 | HCCO |
4 | CH2OH | 4 | C | 4 | CH2OH | 4 | CH2(S) |
5 | HCCO | 5 | HCCO | 5 | CH2(S) | 5 | CH2OH |
6 | HCO | 6 | CH2OH | 6 | CH2 | 6 | CH2 |
7 | CH2 | 7 | HCO | 7 | HCO | 7 | CH3O |
8 | CH3O | 8 | H2O2 | 8 | CH3O | 8 | HCO |
9 | CH2CO | 9 | CH2 | 9 | H | 9 | CH2CO |
10 | HO2 | 10 | CH2CO | 10 | CH2CO | 10 | C2H4 |
No. | Global reaction | No. | Global reaction |
---|---|---|---|
1 | 2O | 8 | CH3+O |
2 | H+O | 9 | CH4+O |
3 | H2+O | 10 | CO+O |
4 | HO2+O | 11 | CH2O+O |
5 | H2O2+O | 12 | C2H4+O |
6 | CH3+OH+O | 13 | CH2CO+OH+O |
7 | CH3+OH+O | 14 | 2CH3 |
Table 3 14-step global reaction mechanisms
No. | Global reaction | No. | Global reaction |
---|---|---|---|
1 | 2O | 8 | CH3+O |
2 | H+O | 9 | CH4+O |
3 | H2+O | 10 | CO+O |
4 | HO2+O | 11 | CH2O+O |
5 | H2O2+O | 12 | C2H4+O |
6 | CH3+OH+O | 13 | CH2CO+OH+O |
7 | CH3+OH+O | 14 | 2CH3 |
Fig.2 Laminar flame speeds of CH4 as a function of equivalence ratios with 24 species skeletal mechanism, 14 steps global reduced mechanism, detailed mechanism and experimental measurementsT=300 K, p=101315 Pa.
Fig.4 Predictions of ignition time of CH4/O2/CO2 mixtures with 24 species skeletal mechanism, 14 steps global reduced mechanism and detailed mechanismn(O2)/n(CO2)=0.24/0.76, T=300 K, p=101325 Pa. (A) n(CH4)/n(O2)=0.4; (B) n(CH4)/n(O2)=0.5;(C) n(CH4)/n(O2)=0.6.
Fig.5 Predictions of flame temperature versus pressure of CH4/O2/CO2 mixtures with 24 species skeletal mechanism, 14 steps global reduced mechanism and detailed mechanism(A) n(CH4)/n(O2)=0.35, n(O2)/n(CO2)=0.31/0.69; (B) n(CH4)/n(O2)=0.50, n(O2)/n(CO2)=0.26/0.74;(C) n(CH4)/n(O2)=0.60, n(O2)/n(CO2)=0.35/0.65.
Fig.6 Predictions of flame structure of CH4/O2/CO2 mixtures with 24 species skeletal mechanism, 14 steps global reduced mechanism and detailed mechanism(A) CH4 and H2O; (B) CO; (C) OH. n(CH4)/n(O2)=0.50, n(O2)/n(CO2)=0.24/0.76, T=1200 K, p=101325 Pa.
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