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Research Papers: Fuel Combustion

Kinetic Effects of Methanol Addition on the Formation and Consumption of Formaldehyde and Benzene in Premixed n-Heptane/Air Flames

[+] Author and Article Information
Ge Hu

State Key Laboratory of Coal Mine
Disaster Dynamics and Control,
Chongqing University,
Chongqing 400030, China;
School of Chemistry and Chemical Engineering,
Chongqing University,
Chongqing 400030, China

Shiyong Liao

State Key Laboratory of Coal Mine
Disaster Dynamics and Control,
Chongqing University,
Chongqing 400030, China;
College of Vehicle Engineering,
Chongqing University of Technology,
Chongqing 400054, China
e-mail: shyliao@163.com

Zhaohong Zuo

School of Chemistry and Chemical Engineering,
Chongqing University,
Chongqing 400030, China

Kun Wang

College of Vehicle Engineering,
Chongqing University of Technology,
Chongqing 400054, China

Zhengbing Zhu

Department of Automobile Engineering,
Chongqing Telecommunication
Polytechnic College,
Chongqing 402247, China

1Corresponding author.

Contributed by the Advanced Energy Systems Division of ASME for publication in the JOURNAL OF ENERGY RESOURCES TECHNOLOGY. Manuscript received August 18, 2017; final manuscript received February 22, 2018; published online March 29, 2018. Assoc. Editor: Reza Sheikhi.

J. Energy Resour. Technol 140(7), 072205 (Mar 29, 2018) (10 pages) Paper No: JERT-17-1447; doi: 10.1115/1.4039612 History: Received August 18, 2017; Revised February 22, 2018

A numerical investigation was conducted to explore the kinetic effects of methanol addition on the formation and consumption of formaldehyde and benzene in premixed stoichiometric n-heptane/air flames at atmospheric pressure. The flame modeling was performed by solving the premixed flame model with a comprehensive kinetic scheme of hydrocarbon fuels. We studied the species distributions, formation temperatures, temperature sensitivities, reaction contributions, and the rates of production and consumption for formaldehyde and benzene. Results showed that formaldehyde and benzene were produced in two temperature zones and the accumulation effect in the low-temperature zone was the most important factor for the peak concentrations of them in flames. When methanol was added into n-heptane/air flames, cross-reactions were hardly found in the formation routes of formaldehyde and benzene. Both the increased peak concentration and the decreased formation temperature of formaldehyde were primarily attributed to the fact that CH3O (+M) <=>CH2O + H (+M) and CH2OH + O2<=>CH2O + HO2 were promoted in low-temperature zone. Methanol addition decreased the rates of production and consumption of benzene proportionally, and served as a diluent fuel in benzene formation and consumption. CH3, CH3O, CH2OH, C3H3, and A-C3H5 were the most important precursors for the formation of formaldehyde and benzene. The conversion rates of these species into formaldehyde and benzene were explored as well. Results showed that methanol addition suppressed the conversion of C3 species into benzene, but it hardly showed obvious effect on the conversion of CH3, CH3O, and CH2OH into formaldehyde.

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Figures

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Fig. 1

Comparisons of the kinetic scheme with a measured n-heptane/methanol/air flame [17], where ϕ = 1.8, α = 0.7, Po = 4 kPa, and To = 473 K

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Fig. 2

Distributions of CH2O and A1-C6H6 in premixed n-heptane/methanol/air flames

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Fig. 3

Peak concentrations and formation temperatures of CH2O and A1-C6H6 in n-heptane/methanol/air flames

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Fig. 4

Temperature sensitivities of formaldehyde and benzene concentrations (a) for CH2O and (b) for A1-C6H6

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Fig. 5

Reaction contribution to formaldehyde production (a) in low temperature zone and (b) in high temperature zone

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Fig. 6

Reaction contribution to benzene production (a) in low temperature zone and (b) in high temperature zone

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Fig. 7

Reaction contribution to the consumption of formaldehyde and benzene in the high-temperature zone

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Fig. 8

Comparisons of oxidation rates of formaldehyde and benzene in different temperature zones

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Fig. 9

Rates of production and consumption of formaldehyde in the dominated reactions: (a) rate of production and (b) rate of consumption

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Fig. 10

Rates of production and consumption for benzene in the dominated reactions: (a) rate of production and (b) rate of consumption

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Fig. 11

Distributions of the precursors for CH2O formation

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Fig. 12

Progress rates of the dominated reactions for CH3O and CH2OH formation, where R99: CH3O2+CH3<=>2CH3O; R103: CH3+HO2<=>CH3O + OH; R123: CH3+OH<=>CH2OH + H; R134: CH3OH + H<=>CH2OH + H2; R139: CH3OH + OH<=> CH3O + H2O; R182: CH2CHO + OH<=>HCO + CH2OH; R252: CH2CO + OH<=>CH2OH + CO); and R492: S-C7H15+CH3O2<=> P-C7H15O + CH3O (a) for CH2OH formation and (b) for CH3O formation

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Fig. 13

Distributions of the precursors for A1-C6H6 formation

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Fig. 14

Conversion rates of the precursors into CH2O

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Fig. 15

Conversion rates of C3H3 and A-C3H3 into A1-C6H6

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Fig. 16

Correlation of peak concentration with conversion rates of C3H3 and A-C3H5

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