Combustion Mechanism Construction Based on Minimized Reaction Network: Hydrogen-Oxygen Combustion †

doi:10.7503/cjcu20190568

Abstract

Abstract:

In the construction of detailed combustion mechanisms, the reaction networks become more and more complicated so far, thus the numbers of species and reactions increase seriously. On the other hand, the too large size of the reaction mechanism will make the combustion numerical simulation difficult in practice. In this work, the minimized reaction network method(MRN) based on the principle of chemical simultaneous equilibrium was proposed in order to construct detailed combustion mechanism with minimum number of reaction steps for the given chemical species and applied to hydrogen-oxygen combustion at first. Six independent reactions were determined for an eight-species system. This minimized mechanism in principle is enough to describe the combustion process. However, some global reactions need to be replaced by other reaction steps owing to the lack of the rate constants. In this way, a nine-step detailed mechanism of hydrogen combustion(MRN-C0) was developed. In dealing with the kinetic parameters, the two-parameter Arrhenius equation was adopted to replace the so-called modified Arrhenius equation. Such a treatment guarantees the physics of the activation energy and pre-exponential factor. The reliability of this new method, MRN, has been verified through the numerical simulations of ignition delay time and laminar flame with the nine-step hydrogen combustion mechanism.

Key words: Combustion reaction mechanism, Chemical equilibrium, Reaction network, Elementary reaction

CLC Number:

O643

TrendMD:

LI Xiangyuan, SHENTU Jiangtao, LI Yiwei, LI Juanqin, WANG Jingbo. Combustion Mechanism Construction Based on Minimized Reaction Network: Hydrogen-Oxygen Combustion ^†[J]. Chem. J. Chinese Universities, 2020, 41(4): 772.

Figures/Tables 7

References 34

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Step	Reaction	Stoichiometric coefficient
Step	Reaction	O	H₂O	H	HO₂	H₂O₂	OH	H₂	O₂
1	H₂?H+H	0	0	2	0	0	0	-1	0
2	H₂+O₂?HO₂+H	0	0	1	1	0	0	-1	-1
3	H₂O₂?OH+OH	0	0	0	0	-1	2	0	0
4	O+H₂O?OH+OH	-1	-1	0	0	0	2	0	0
5	H₂+O?H+OH	-1	0	1	0	0	1	-1	0
6	H₂+OH?H+H₂O	0	1	1	0	0	-1	-1	0
7	O₂+H?O+OH	1	0	-1	0	0	1	0	-1
8	O+H?OH	-1	0	-1	0	0	1	0	0
9	H₂O₂+H?H₂O+OH	0	1	-1	0	-1	1	0	0
10	H₂+HO₂?H₂O₂+H	0	0	1	-1	1	0	-1	0
11	OH+HO₂?H₂O₂+O	1	0	0	-1	1	-1	0	0
12	HO₂+H?OH+OH	0	0	-1	-1	0	2	0	0
13	H+O₂?HO₂	0	0	-1	1	0	0	0	-1
14	HO₂+O?OH+O₂	-1	0	0	-1	0	1	0	1
15	H+OH?H₂O	0	1	-1	0	0	-1	0	0
16	O₂?O+O	2	0	0	0	0	0	0	-1
17	H₂O₂+OH?H₂O+HO₂	0	1	0	1	-1	-1	0	0
18	OH+HO₂?H₂O+O₂	0	1	0	-1	0	-1	0	1
19	H₂O₂+O₂?HO₂+HO₂	0	0	0	2	-1	0	0	-1

Step	Reaction	Stoichiometric coefficient
Step	Reaction	O	H₂O	H	HO₂	H₂O₂	OH	H₂	O₂
1	H₂?H+H	0	0	2	0	0	0	-1	0
2	H₂+O₂?HO₂+H	0	0	1	1	0	0	-1	-1
3	H₂O₂?OH+OH	0	0	0	0	-1	2	0	0
4	O+H₂O?OH+OH	-1	-1	0	0	0	2	0	0
5	H₂+O?H+OH	-1	0	1	0	0	1	-1	0
6	H₂+OH?H+H₂O	0	1	1	0	0	-1	-1	0
7	O₂+H?O+OH	1	0	-1	0	0	1	0	-1
8	O+H?OH	-1	0	-1	0	0	1	0	0
9	H₂O₂+H?H₂O+OH	0	1	-1	0	-1	1	0	0
10	H₂+HO₂?H₂O₂+H	0	0	1	-1	1	0	-1	0
11	OH+HO₂?H₂O₂+O	1	0	0	-1	1	-1	0	0
12	HO₂+H?OH+OH	0	0	-1	-1	0	2	0	0
13	H+O₂?HO₂	0	0	-1	1	0	0	0	-1
14	HO₂+O?OH+O₂	-1	0	0	-1	0	1	0	1
15	H+OH?H₂O	0	1	-1	0	0	-1	0	0
16	O₂?O+O	2	0	0	0	0	0	0	-1
17	H₂O₂+OH?H₂O+HO₂	0	1	0	1	-1	-1	0	0
18	OH+HO₂?H₂O+O₂	0	1	0	-1	0	-1	0	1
19	H₂O₂+O₂?HO₂+HO₂	0	0	0	2	-1	0	0	-1

Reaction	O	H₂O	H	HO₂	H₂O₂	OH	H₂	O₂
Ⅰ	1	0	0	0	0	0	0	-1/2
Ⅱ	0	1	0	0	0	0	-1	-1/2
Ⅲ	0	0	1	0	0	0	-1/2	0
Ⅳ	0	0	0	1	0	0	-1/2	-1
Ⅴ	0	0	0	0	1	0	-1	-1
Ⅵ	0	0	0	0	0	1	-1/2	-1/2

Reaction	O	H₂O	H	HO₂	H₂O₂	OH	H₂	O₂
Ⅰ	1	0	0	0	0	0	0	-1/2
Ⅱ	0	1	0	0	0	0	-1	-1/2
Ⅲ	0	0	1	0	0	0	-1/2	0
Ⅳ	0	0	0	1	0	0	-1/2	-1
Ⅴ	0	0	0	0	1	0	-1	-1
Ⅵ	0	0	0	0	0	1	-1/2	-1/2

No.	Reaction	A/(cm³, mol, s)	E_a/(J·mol^-1)
R1	H₂+O₂?HO₂+H	1.763×10¹⁴	241671
R2	H₂+M?H+H+M	3.327×10¹⁴	426661
	Third-body efficiency	H₂/2.5/H₂O/12/He/0.83/
R3	H+O₂?O+OH	1.04×10¹⁴	66880
R4	H₂+O?H+OH	6.83×10¹³	43405
R5	H+O₂(+M) ? HO₂(+M)	1.137×10¹⁴	0
	Low pressure limit	2.28×10¹⁵	0
	Third-body efficiency	H₂/1.3/He/0.64/H₂O/10/Ar/0.5/
R6	HO₂+H?OH+OH	7.709×10¹³	8360
R7	H₂+HO₂?H₂O₂+H	3.01×10¹³	109002
R8	H₂O₂(+M) ? OH+OH(+M)	2.206×10¹⁵	209974
	Low pressure limit	4.173×10¹⁶	187916
	Third-body efficiency	H₂O/7.65/N₂/1.5/O₂/1.2/He/0.65/H₂O₂/7.7/H₂/3.7/
R9	H₂+OH?H+H₂O	4.38×10¹³	29218