Full Text:   <954>

Summary:  <230>

CLC number: TK432

On-line Access: 2017-07-04

Received: 2016-09-21

Revision Accepted: 2017-01-19

Crosschecked: 2017-06-12

Cited: 1

Clicked: 2017

Citations:  Bibtex RefMan EndNote GB/T7714

 ORCID:

Dong-wei Yao

http://orcid.org/0000-0001-7698-514X

Hai-bin He

http://orcid.org/0000-0002-1225-0272

-   Go to

Article info.
Open peer comments

Journal of Zhejiang University SCIENCE A 2017 Vol.18 No.7 P.511-530

http://doi.org/10.1631/jzus.A1600636


A reduced and optimized kinetic mechanism for coke oven gas as a clean alternative vehicle fuel


Author(s):  Hai-bin He, Dong-wei Yao, Feng Wu

Affiliation(s):  Institute of Power Machinery and Vehicular Engineering, Zhejiang University, Hangzhou 310027, China

Corresponding email(s):   dwyao@zju.edu.cn

Key Words:  Coke oven gas (COG), Kinetic mechanism, Sensitivity analysis, Particle swarm optimization (PSO), Spark-ignition (SI) engine, Computational fluid dynamics (CFD) simulation


Hai-bin He, Dong-wei Yao, Feng Wu. A reduced and optimized kinetic mechanism for coke oven gas as a clean alternative vehicle fuel[J]. Journal of Zhejiang University Science A, 2017, 18(7): 511-530.

@article{title="A reduced and optimized kinetic mechanism for coke oven gas as a clean alternative vehicle fuel",
author="Hai-bin He, Dong-wei Yao, Feng Wu",
journal="Journal of Zhejiang University Science A",
volume="18",
number="7",
pages="511-530",
year="2017",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.A1600636"
}

%0 Journal Article
%T A reduced and optimized kinetic mechanism for coke oven gas as a clean alternative vehicle fuel
%A Hai-bin He
%A Dong-wei Yao
%A Feng Wu
%J Journal of Zhejiang University SCIENCE A
%V 18
%N 7
%P 511-530
%@ 1673-565X
%D 2017
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.A1600636

TY - JOUR
T1 - A reduced and optimized kinetic mechanism for coke oven gas as a clean alternative vehicle fuel
A1 - Hai-bin He
A1 - Dong-wei Yao
A1 - Feng Wu
J0 - Journal of Zhejiang University Science A
VL - 18
IS - 7
SP - 511
EP - 530
%@ 1673-565X
Y1 - 2017
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.A1600636


Abstract: 
A reduced and optimized kinetic mechanism was built for coke oven gas (COG) as a clean alternative vehicle fuel. This mechanism was constructed by combining a reduced methane mechanism, an optimized H2/CO mechanism, and a reduced NOx formation mechanism based on the mechanism structure for simple hydrocarbon fuels. The key reactions for combustion were investigated by a sensitivity analysis model, and the kinetic parameters of these reactions were optimized within the uncertainty range by an optimization model based on particle swarm optimization (PSO). The ignition delay time and laminar flame speed were simulated using the optimized mechanism with the software of CHEMKIN, and the results agreed well with the relevant experimental data. A computational fluid dynamics (CFD) model coupled with the optimized mechanism was established using KIVA-CHEMKIN software, and the in-cylinder combustion process was simulated. The simulation results (in-cylinder pressure and NOx emission) showed good agreement with the engine bench test results.

清洁车用代用燃料焦炉气化学反应机理的简化与优化

目的:化学反应机理在内燃机计算流体动力学(CFD)仿真中起关键作用。基于敏感性分析与粒子群寻优算法,本文旨在提出适用于内燃机CFD仿真的焦炉气化学反应机理,为焦炉气在内燃机上的应用研究提供条件。
创新点:1. 结合敏感性分析与离子群寻优算法,对化学反应机理参数进行了优化;2. 建立了焦炉气化学反应机理,可准确仿真滞燃期、层流火焰速度、缸内压力变化和NOx生成。
方法:1. 根据简单碳氢燃料机理结构,搭建焦炉气化学反应机理(图1);2. 通过敏感性分析,获得在燃烧中起关键作用的化学反应(图2和3);3. 通过粒子群寻优算法,对上述关键化学反应的动力学参数进行优化(图4和5);4. 通过数值仿真,验证机理的准确性(图6~13、16和17)。
结论:1. 根据敏感性定义,搭建的敏感性分析模型可准确地识别在燃烧过程中起关键作用的化学反应; 2. 基于粒子群寻优算法搭建的优化模型可对化学反应的动力学参数进行合理优化;3. 优化后得到的焦炉气化学反应机理可准确预测滞燃期与层流火焰速度以及模拟内燃机缸内压力变化与NOx生成。

关键词:焦炉气;化学反应机理;敏感性分析;粒子

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article

Reference

[1]Ahmed, S.S., Mauss, F., Moréac, G., et al., 2007. A comprehensive and compact n-heptane oxidation model derived using chemical lumping. Physical Chemistry Chemical Physics, 9(9):1107-1126.

[2]Baulch, D.L., Cobos, C.J., Cox, R.A., et al., 1994. Evaluated kinetic data for combustion modeling. Journal of Physical & Chemical Reference Data, 23(6):847-1033.

[3]Bhattacharjee, B., Schwer, D.A., Barton, P.I., et al., 2003. Optimally-reduced kinetic models: reaction elimination in large-scale kinetic mechanisms. Combustion & Flame, 135(3):191-208.

[4]Bilger, R.W., Stårner, S.H., Kee, R.J., 1990. On reduced mechanisms for methane air combustion in nonpremixed flames. Combustion & Flame, 80(2):135-149.

[5]Boni, A.A., Penner, R.C., 1977. Sensitivity analysis of a mechanism for methane oxidation kinetics. Combustion Science & Technology, 15(3-4):99-106.

[6]Bougrine, S., Richard, S., Nicolle, A., et al., 2011. Numerical study of laminar flame properties of diluted methane-hydrogen-air flames at high pressure and temperature using detailed chemistry. International Journal of Hydrogen Energy, 36(18):12035-12047.

[7]Bowman, C.T., 1992. Control of combustion-generated nitrogen oxide emissions: technology driven by regulation. Symposium (International) on Combustion, 24(1):859-878.

[8]Davis, S.G., Law, C.K., 1998. Determination of and fuel structure effects on laminar flame speeds of C1 to C8 hydrocarbons. Combustion Science & Technology, 140(1-6):427-449.

[9]Davis, S.G., Joshi, A.V., Wang, H., et al., 2005. An optimized kinetic model of H2/CO combustion. Proceedings of the Combustion Institute, 30(1):1283-1292.

[10]Dong, C., Zhou, Q., Zhao, Q., 2009. Experimental study on the laminar flame speed of hydrogen/carbon monoxide/air mixtures. Fuel, 88(10):1858-1863.

[11]Dong, C., Zhou, Q., Chen, X., et al., 2014. On the laminar flame speed of hydrogen, carbon monoxide, and natural gas mixtures with air: insights for a dual-fuel polygeneration system. Energy Sources, Part A: Recovery, Utilization, and Environmental Effects, 36(4):393-401.

[12]Dowdy, D.R., Smith, D.B., Taylor, S.C., 1991. The use of expanding spherical flames to determine burning velocities and stretch effects in hydrogen/air mixtures. Symposium (International) on Combustion, 23(1):325-332.

[13]Frassoldati, A., Faravelli, T., Ranzi, E., 2007. The ignition, combustion and flame structure of carbon monoxide/ hydrogen mixtures. Note 1: detailed kinetic modeling of syngas combustion also in presence of nitrogen compounds. International Journal of Hydrogen Energy, 32(15):3471-3485.

[14]Gaydon, A.G., Hurle, I.R., 1963. The Shock Tube in High-temperature Chemical Physics. Chapman & Hall, UK.

[15]Gersen, S., Darmeveil, H., Levinsky, H., 2012. The effects of CO addition on the autoignition of H2, CH4 and CH4/H2 fuels at high pressure in an RCM. Combustion & Flame, 159(12):3472-3475.

[16]Golovitchev, V., 2002. The Mechanism of Iso-octane. Chalmers University of Technology. http://www.tfd.chalmers.se/~valeri/MECH/

[17]Gu, X.J., Haq, M.Z., Lawes, M., et al., 2000. Laminar burning velocity and Markstein lengths of methane–air mixtures. Combustion & Flame, 121(1-2):41-58.

[18]Halter, F., Chauveau, C., Djebaili-Chaumeix, N., et al., 2005. Characterization of the effects of pressure and hydrogen concentration on laminar burning velocities of methane– hydrogen–air mixtures. Proceedings of the Combustion Institute, 30(1):201-208.

[19]He, F., Li, Y.M., Wu, H.B., et al., 2013. A performance study of coke oven gas vehicle. Advanced Materials Research, 724-725:1201-1205.

[20]Huang, J., Hill, P.G., Bushe, W.K., 2004. Shock-tube study of methane ignition under engine-relevant conditions: experiments and modeling. Combustion & Flame, 136(1-2):25-42.

[21]Huang, Z., Zhang, Y., Zeng, K., et al., 2006. Measurements of laminar burning velocities for natural gas–hydrogen–air mixtures. Combustion & Flame, 146(1-2):302-311.

[22]Hughes, K.J., Turányi, T., Clague, A.R., et al., 2001. Development and testing of a comprehensive chemical mechanism for the oxidation of methane. International Journal of Chemical Kinetics, 33(9):513-538.

[23]Jazbec, M., Fletcher, D.F., Haynes, B.S., 2000. Simulation of the ignition of lean methane mixtures using CFD modelling and a reduced chemistry mechanism. Applied Mathematical Modelling, 24(8-9):689-696.

[24]Kalitan, D.M., Mertens, J.D., Crofton, M.W., et al., 2007. Ignition and oxidation of lean CO/H2 fuel blends in air. Journal of Propulsion & Power, 23(6):1291-1301.

[25]Kee, R.J., Grcar, J.F., Smooke, M.D., 1985. PREMIX: a Fortran Program for Modeling Steady Laminar One-dimensional Premixed Flames. Technical Report No. SAND85-8249. Sandia National Laboratories, Livermore, USA.

[26]Kee, R.J., Rupley, F.M., Meeks, E., et al., 1996. CHEMKIN-III: a FORTRAN Chemical Kinetics Package for the Analysis of Gas-phase Chemical and Plasma Kinetics. Technical Report No. SAND96-8216. Sandia National Laboratories, Livermore, USA.

[27]Kennedy, J., Eberhart, R., 1995. Particle swarm optimization. Proceedings of IEEE International Conference on Neural Networks.

[28]Konnov, A.A., 2000. Detailed Reaction Mechanism for Small Hydrocarbons Combustion. Release 0.5. http://homepages.vub.ac.be/akonnov

[29]Krejci, M.C., Mathieu, O., Vissotski, A.J., et al., 2013. Laminar flame speed and ignition delay time data for the kinetic modeling of hydrogen and syngas fuel blends. Journal of Engineering for Gas Turbines & Power, 135(2):021503.

[30]Kuo, K.K., 1986. Principles of Combustion. John Wiley & Sons, New York, USA.

[31]Kwon, O.C., Faeth, G.M., 2001. Flame/stretch interactions of premixed hydrogen-fueled flames: measurements and predictions. Combustion and Flame, 124(4):590-610.

[32]Li, J., Zhao, Z., Kazakov, A., et al., 2007. A comprehensive kinetic mechanism for CO, CH2O, and CH3OH combustion. International Journal of Chemical Kinetics, 39(3):109-136.

[33]Li, S.C., Williams, F.A., 2002. Reaction mechanisms for methane ignition. Journal of Engineering for Gas Turbines & Power, 124(3):471-480.

[34]Liu, X., Liu, J.F., Zhao, W.B., et al., 2007. The particle swarm optimization algorithm restraining local optimum. Journal of Daqing Petroleum Institute, 31(6):101-104 (in Chinese).

[35]Lu, T., Law, C.K., 2006. Linear time reduction of large kinetic mechanisms with directed relation graph: n-heptane and iso-octane. Combustion & Flame, 144(1-2):24-36.

[36]Metghalchi, M.A.K.J., Keck, J.C., 1980. Laminar burning velocity of propane-air mixtures at high temperature and pressure. Combustion & Flame, 38:143-154.

[37]Michael, J.V., Su, M.C., Sutherland, J.W., et al., 2002. Rate constants for H+O2+M→HO2+M in seven bath gases. The Journal of Physical Chemistry A, 106(21):5297-5313.

[38]Mittal, G., Sung, C.J., Yetter, R.A., 2006. Autoignition of H2/CO at elevated pressures in a rapid compression machine. International Journal of Chemical Kinetics, 38(8):516-529.

[39]Montgomery, C.J., Swensen, D.A., Harding, T.V., et al., 2002. A computational problem solving environment for creating and testing reduced chemical kinetic mechanisms. Advances in Engineering Software, 33(2):59-70.

[40]Mueller, M.A., Yetter, R.A., Dryer, F.L., 1999. Flow reactor studies and kinetic modeling of the H2/O2/NOx, and CO/H2O/O2/NOx reactions. International Journal of Chemical Kinetics, 31(10):705-724.

[41]Olm, C., Zsély, I.G., Varga, T., et al., 2015. Comparison of the performance of several recent syngas combustion mechanisms. Combustion & Flame, 162(5):1793-1812.

[42]Petersen, E.L., Davidson, D.F., Hanson, R.K., 1999. Kinetics modeling of shock-induced ignition in low-dilution CH4/O2 mixtures at high pressures and intermediate temperatures. Combustion & Flame, 117(1-2):272-290.

[43]Petersen, E.L., Kalitan, D.M., Barrett, A.B., et al., 2007. New syngas/air ignition data at lower temperature and elevated pressure and comparison to current kinetics models. Combustion & Flame, 149(1-2):244-247.

[44]Qin, W.J., Xie, M.Z., Jia, M., et al., 2014. Large eddy simulation and proper orthogonal decomposition analysis of turbulent flows in a direct injection spark ignition engine: cyclic variation and effect of valve lift. Science China Technological Sciences, 57(3):489-504.

[45]Ra, Y., Reitz, R.D., 2008. A reduced chemical kinetic model for IC engine combustion simulations with primary reference fuels. Combustion & Flame, 155(4):713-738.

[46]Rabitz, H., Kramer, M., Dacol, D., 1983. Sensitivity analysis in chemical kinetics. Annual Review of Physical Chemistry, 34:419-461.

[47]Ruscic, B., Feller, D., Dixon, D.A., et al., 2001. Evidence for a lower enthalpy of formation of hydroxyl radical and a lower gas-phase bond dissociation energy of water. ChemInform, 32(15):1-4.

[48]Saxena, P., Williams, F.A., 2006. Testing a small detailed chemical-kinetic mechanism for the combustion of hydrogen and carbon monoxide. Combustion & Flame, 145(1-2):316-323.

[49]Scholte, T.G., Vaags, P.B., 1959. Burning velocities of mixtures of hydrogen, carbon monoxide and methane with air. Combustion & Flame, 3:511-524.

[50]Sher, E., Refael, S., 1988. A simplified reaction scheme for the combustion of hydrogen enriched methane/air flame. Combustion Science & Technology, 59(4-6):371-389.

[51]Shioji, M., Eguchi, S., Kitazaki, M., et al., 2004. Knock characteristics and performance in an SI engine with hydrogen and natural-gas blended fuels. SAE Technical Paper 2004-01-1929.

[52]Smith, G.P., Golden, D.M., Frenklach, M., et al., 1999. GRI-Mech 3.0. University of California, Berkeley, USA. http://combustion.berkeley.edu/gri-mech/version30/text30.html

[53]Smooke, M.D., 1991. Reduced Kinetic Mechanisms and Asymptotic Approximations for Methane-Air Flames: a Topical Volume. Springer Berlin Heidelberg.

[54]Sun, H., Yang, S.I., Jomaas, G., et al., 2007. High-pressure laminar flame speeds and kinetic modeling of carbon monoxide/hydrogen combustion. Proceedings of the Combustion Institute, 31(1):439-446.

[55]Tan, Z., Reitz, R.D., 2006. An ignition and combustion model based on the level-set method for spark ignition engine multidimensional modeling. Combustion & Flame, 145(1-2):1-15.

[56]Turányi, T., Nagy, T., Zsély, I.G., et al., 2012. Determination of rate parameters based on both direct and indirect measurements. International Journal of Chemical Kinetics, 44(5):284-302.

[57]Turns, S.R., 1996. An Introduction to Combustion: Concepts and Applications. McGraw-Hill, USA.

[58]Varga, L., Szabó, B., Zsély, I.G., et al., 2011. Numerical investigation of the uncertainty of Arrhenius parameters. Journal of Mathematical Chemistry, 49(8):1798-1809.

[59]Wang, H., Frenklach, M., 1991. Detailed reduction of reaction mechanisms for flame modeling. Combustion & Flame, 87(3-4):365-370.

[60]Warnatz, J., 2000. Hydrocarbon oxidation high-temperature chemistry. Pure & Applied Chemistry, 72(11):2101-2110.

Open peer comments: Debate/Discuss/Question/Opinion

<1>

Please provide your name, email address and a comment





Journal of Zhejiang University-SCIENCE, 38 Zheda Road, Hangzhou 310027, China
Tel: +86-571-87952783; E-mail: cjzhang@zju.edu.cn
Copyright © 2000 - Journal of Zhejiang University-SCIENCE