Combustion Mechanism Construction Based on Minimized Reaction Network： Combustion of Aromatic Hydrocarbon

doi:10.7503/cjcu20220616

Abstract

Abstract:

Based on the minimized reaction network（MRN） method， the combustion reaction mechanisms of benzene， toluene， ethylbenzene and n-propylbenzene for the specified chemical resolution， which consider both the necessary chemical species in combustion and the feasibility of three-dimensional combustion dynamic simulations， have been developed in this work. The chemical resolution is simply defined as the number of species involved in the reaction mechanisms. The new features of MRN approach including the small size of the reaction mechanisms， two-parameter rate constants， and the reversibility for all the“elementary”steps. The reaction mechanisms consist of 22 species with 35 reactions， 27 species with 42 reactions， 32 species with 58 reactions and 36 species with 68 reactions， for benzene， toluene， ethylbenzene and n-propylbenzene， respectively. It is worth noting that on the basis of the C3 core mechanism， the combustion mechanism of benzene has been constructed by adding 5 species and 14 reactions， and that of toluene constructed by adding 7 species and 15 reactions. On the basis of benzene mechanism， the combustion mechanism of ethylbenzene has been constructed by adding 4 species and 8 reactions， that of n-propylbenzene constructed by adding 3 species and 7 reactions， respectively. The correctness and reliability of these combustion reaction mechanisms have been verified by comparing with the experimental results of ignition delay time and laminar flame velocity.

Key words: Aromatic hydrocarbon, Chemical equilibrium, Combustion reaction mechanism, Minimized reaction network, Mechanism-extracting

CLC Number:

O643

TrendMD:

XIA Wenwen, YU Hongjing, WANG Shiye, YAO Li, LI Xiangyuan. Combustion Mechanism Construction Based on Minimized Reaction Network： Combustion of Aromatic Hydrocarbon[J]. Chem. J. Chinese Universities, 2023, 44(4): 20220616.

Figures/Tables 14

Table 1 Stoichiometric coefficient matrix of benzene combustion mechanism

Label	Species	C₆H₆	O₂	H₂	Label	Species	C₆H₆	O₂	H₂
1	cyc⁃C₆H₅	1	0	-1/2	11	HCO	1/6	1/2	0
2	cyc⁃C₆H₅O	1	1/2	-1/2	12	CO	1/6	1/2	-1/2
3	C₅H₅	5/6	0	0	13	CO₂	1/6	1	-1/2
4	C₄H₃	4/6	0	-1/2	14	H₂O₂	0	1	1
5	C₃H₃	1/2	0	0	15	H₂O	0	1/2	1
6	C₂H₂	1/3	0	0	16	HO₂	0	1	1/2
7	C₂H	1/3	0	-1/2	17	OH	0	1/2	1/2
8	CH₂CO	1/3	1/2	0	18	H	0	0	1/2
9	CH₂O	1/6	1/2	1/2	19	O	0	1/2	0
10	CH₂OH	1/6	1/2	1

Table 2 New reactions in benzene combustion mechanism

Species	Reaction	Species	Reaction
C₆H₆	C₆H₆+O₂ $̿$ cyc⁃C₆H₅+HO₂	cyc⁃C₆H₅	cyc⁃C₆H₅+HO₂ $̿$ cyc⁃C₆H₅O+OH
	C₆H₆+O₂ $̿$ cyc⁃C₆H₅O+OH		cyc⁃C₆H₅+O₂ $̿$ cyc⁃C₆H₅O+O
	C₆H₆+O $̿$ C₅H₅+HCO		cyc⁃C₆H₅ $̿$ C₄H₃+C₂H₂
	C₆H₆+HO₂ $̿$ cyc⁃C₆H₅+H₂O₂	cyc⁃C₆H₅O	cyc⁃C₆H₅O $̿$ C₅H₅+CO
	C₆H₆+OH $̿$ cyc⁃C₆H₅+H₂O	C₅H₅	C₅H₅ $̿$ C₃H₃+C₂H₂
	C₆H₆+H $̿$ cyc⁃C₆H₅+H₂	C₄H₃	C₄H₃ $̿$ C₂H+C₂H₂
	C₆H₆ $̿$ cyc⁃C₆H₅+H
	C₆H₆ $̿$ C₃H₃+C₃H₃

Table 2 New reactions in benzene combustion mechanism

Species	Reaction	Species	Reaction
C₆H₆	C₆H₆+O₂ $̿$ cyc⁃C₆H₅+HO₂	cyc⁃C₆H₅	cyc⁃C₆H₅+HO₂ $̿$ cyc⁃C₆H₅O+OH
	C₆H₆+O₂ $̿$ cyc⁃C₆H₅O+OH		cyc⁃C₆H₅+O₂ $̿$ cyc⁃C₆H₅O+O
	C₆H₆+O $̿$ C₅H₅+HCO		cyc⁃C₆H₅ $̿$ C₄H₃+C₂H₂
	C₆H₆+HO₂ $̿$ cyc⁃C₆H₅+H₂O₂	cyc⁃C₆H₅O	cyc⁃C₆H₅O $̿$ C₅H₅+CO
	C₆H₆+OH $̿$ cyc⁃C₆H₅+H₂O	C₅H₅	C₅H₅ $̿$ C₃H₃+C₂H₂
	C₆H₆+H $̿$ cyc⁃C₆H₅+H₂	C₄H₃	C₄H₃ $̿$ C₂H+C₂H₂
	C₆H₆ $̿$ cyc⁃C₆H₅+H
	C₆H₆ $̿$ C₃H₃+C₃H₃

Table 3 New reactions in toluene combustion mechanism

Species	Reaction	Species	Reaction
C₆H₅CH₃	C₆H₅CH₃+O₂ $̿$ C₆H₅CH₂+HO₂	C₆H₅CH₂	C₆H₅CH₂ $̿$ C₅H₅+C₂H₂
	C₆H₅CH₃+O₂ $̿$ C₆H₅CH₂O+OH	C₆H₅CH₂O	C₆H₅CH₂O $̿$ cyc⁃C₆H₅+CH₂O
	C₆H₅CH₃+OH $̿$ C₆H₅CH₂+H₂O	cyc⁃C₆H₅O	cyc⁃C₆H₅O $̿$ C₅H₅+CO
	C₆H₅CH₃+OH $̿$ cyc⁃C₆H₅O+CH₄	cyc⁃C₆H₅	cyc⁃C₆H₅+O₂ $̿$ cyc⁃C₆H₅O+O
	C₆H₅CH₃+H $̿$ cyc⁃C₆H₅+CH₄		cyc⁃C₆H₅+HO₂ $̿$ cyc⁃C₆H₅O+OH
	C₆H₅CH₃ $̿$ cyc⁃C₆H₅+CH₃		cyc⁃C₆H₅ $̿$ C₄H₃+C₂H₂
	C₆H₅CH₃ $̿$ C₆H₅CH₂+H	C₅H₅	C₅H₅ $̿$ C₃H₃+C₂H₂
		C₄H₃	C₄H₃ $̿$ C₂H+C₂H₂

Table 3 New reactions in toluene combustion mechanism

Species	Reaction	Species	Reaction
C₆H₅CH₃	C₆H₅CH₃+O₂ $̿$ C₆H₅CH₂+HO₂	C₆H₅CH₂	C₆H₅CH₂ $̿$ C₅H₅+C₂H₂
	C₆H₅CH₃+O₂ $̿$ C₆H₅CH₂O+OH	C₆H₅CH₂O	C₆H₅CH₂O $̿$ cyc⁃C₆H₅+CH₂O
	C₆H₅CH₃+OH $̿$ C₆H₅CH₂+H₂O	cyc⁃C₆H₅O	cyc⁃C₆H₅O $̿$ C₅H₅+CO
	C₆H₅CH₃+OH $̿$ cyc⁃C₆H₅O+CH₄	cyc⁃C₆H₅	cyc⁃C₆H₅+O₂ $̿$ cyc⁃C₆H₅O+O
	C₆H₅CH₃+H $̿$ cyc⁃C₆H₅+CH₄		cyc⁃C₆H₅+HO₂ $̿$ cyc⁃C₆H₅O+OH
	C₆H₅CH₃ $̿$ cyc⁃C₆H₅+CH₃		cyc⁃C₆H₅ $̿$ C₄H₃+C₂H₂
	C₆H₅CH₃ $̿$ C₆H₅CH₂+H	C₅H₅	C₅H₅ $̿$ C₃H₃+C₂H₂
		C₄H₃	C₄H₃ $̿$ C₂H+C₂H₂

Table 4 New reactions in ethylbenzene combustion mechanism

Species	Reaction	Species	Reaction
C₆H₅C₂H₅	C₆H₅C₂H₅+O₂ $̿$ C₆H₅C₂H₄+HO₂	C₆H₅C₂H₄	C₆H₅C₂H₄ $̿$ cyc⁃C₆H₅+C₂H₄
	C₆H₅C₂H₅+H $̿$ cyc⁃C₆H₅+C₂H₆		C₆H₅C₂H₄+O₂ $̿$ C₆H₅C₂H₃+HO₂
	C₆H₅C₂H₅ $̿$ C₆H₅CH₂+CH₃	C₆H₅C₂H₃	C₆H₅C₂H₃ $̿$ C₆H₆+C₂H₂
	C₆H₅C₂H₅ $̿$ C₆H₅C₂H₄+H	C₆H₅CH₂	C₆H₅CH₂ $̿$ C₅H₅+C₂H₂

Table 4 New reactions in ethylbenzene combustion mechanism

Species	Reaction	Species	Reaction
C₆H₅C₂H₅	C₆H₅C₂H₅+O₂ $̿$ C₆H₅C₂H₄+HO₂	C₆H₅C₂H₄	C₆H₅C₂H₄ $̿$ cyc⁃C₆H₅+C₂H₄
	C₆H₅C₂H₅+H $̿$ cyc⁃C₆H₅+C₂H₆		C₆H₅C₂H₄+O₂ $̿$ C₆H₅C₂H₃+HO₂
	C₆H₅C₂H₅ $̿$ C₆H₅CH₂+CH₃	C₆H₅C₂H₃	C₆H₅C₂H₃ $̿$ C₆H₆+C₂H₂
	C₆H₅C₂H₅ $̿$ C₆H₅C₂H₄+H	C₆H₅CH₂	C₆H₅CH₂ $̿$ C₅H₅+C₂H₂

Table 5 New reactions in n-propylbenzene combustion mechanism

Species	Reaction
C₆H₅C₃H₇	C₆H₅C₃H₇+O₂ $̿$ C₆H₅C₃H₆+HO₂
	C₆H₅C₃H₇+HO₂ $̿$ C₆H₅C₃H₆+H₂O₂
	C₆H₅C₃H₇+H $̿$ cyc⁃C₆H₅+C₃H₈
	C₆H₅C₃H₇ $̿$ C₆H₅CH₂+C₂H₅
	C₆H₅C₃H₇ $̿$ C₆H₅C₃H₆+H
C₆H₅C₃H₆	C₆H₅C₃H₆ $̿$ C₆H₅CH₂+C₂H₄
C₆H₅CH₂	C₆H₅CH₂ $̿$ C₅H₅+C₂H₂

Table 5 New reactions in n-propylbenzene combustion mechanism

Species	Reaction
C₆H₅C₃H₇	C₆H₅C₃H₇+O₂ $̿$ C₆H₅C₃H₆+HO₂
	C₆H₅C₃H₇+HO₂ $̿$ C₆H₅C₃H₆+H₂O₂
	C₆H₅C₃H₇+H $̿$ cyc⁃C₆H₅+C₃H₈
	C₆H₅C₃H₇ $̿$ C₆H₅CH₂+C₂H₅
	C₆H₅C₃H₇ $̿$ C₆H₅C₃H₆+H
C₆H₅C₃H₆	C₆H₅C₃H₆ $̿$ C₆H₅CH₂+C₂H₄
C₆H₅CH₂	C₆H₅CH₂ $̿$ C₅H₅+C₂H₂

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