Full Text:   <331>

Summary:  <110>

CLC number: O643; V312.1

On-line Access: 2019-12-09

Received: 2019-08-17

Revision Accepted: 2019-10-16

Crosschecked: 2019-11-07

Cited: 0

Clicked: 375

Citations:  Bibtex RefMan EndNote GB/T7714

 ORCID:

Fei Qin

https://orcid.org/0000-0002-1440-1521

-   Go to

Article info.
Open peer comments

Journal of Zhejiang University SCIENCE A 2019 Vol.20 No.12 P.908-917

10.1631/jzus.A1900388


Development of skeletal chemical mechanisms with coupled species sensitivity analysis method


Author(s):  Rui Li, Guo-qiang He, Fei Qin, Xiang-geng Wei, Duo Zhang, Ya-jun Wang, Bing Liu

Affiliation(s):  Science and Technology on Combustion, Internal Flow and Thermal-structure Laboratory, Northwestern Polytechnical University, Xi'an 710072, China

Corresponding email(s):   qinfei@nwpu.edu.cn

Key Words:  Combustion chemical model, Skeletal reduction, Sensitivity analysis, Directed relation graph (DRG) method, Computational fluid dynamics (CFD)


Rui Li, Guo-qiang He, Fei Qin, Xiang-geng Wei, Duo Zhang, Ya-jun Wang, Bing Liu. Development of skeletal chemical mechanisms with coupled species sensitivity analysis method[J]. Journal of Zhejiang University Science A, 2019, 20(12): 908-917.

@article{title="Development of skeletal chemical mechanisms with coupled species sensitivity analysis method",
author="Rui Li, Guo-qiang He, Fei Qin, Xiang-geng Wei, Duo Zhang, Ya-jun Wang, Bing Liu",
journal="Journal of Zhejiang University Science A",
volume="20",
number="12",
pages="908-917",
year="2019",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.A1900388"
}

%0 Journal Article
%T Development of skeletal chemical mechanisms with coupled species sensitivity analysis method
%A Rui Li
%A Guo-qiang He
%A Fei Qin
%A Xiang-geng Wei
%A Duo Zhang
%A Ya-jun Wang
%A Bing Liu
%J Journal of Zhejiang University SCIENCE A
%V 20
%N 12
%P 908-917
%@ 1673-565X
%D 2019
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.A1900388

TY - JOUR
T1 - Development of skeletal chemical mechanisms with coupled species sensitivity analysis method
A1 - Rui Li
A1 - Guo-qiang He
A1 - Fei Qin
A1 - Xiang-geng Wei
A1 - Duo Zhang
A1 - Ya-jun Wang
A1 - Bing Liu
J0 - Journal of Zhejiang University Science A
VL - 20
IS - 12
SP - 908
EP - 917
%@ 1673-565X
Y1 - 2019
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.A1900388


Abstract: 
In this paper, we propose a chemical kinetic mechanism reduction method based on coupled species sensitivity analysis (CSSA). Coupled species graph of uncertain species was calculated using the interaction coefficient in the directed relation graph (DRG) approach and listed first, whereas species having large interaction coefficients were regarded as one unit and removed in the sensitivity analysis process. The detailed mechanisms for ethylene with 111 species and 784 reactions, and for n-heptane with 561 species and 2539 reactions, under both low and high temperatures were tested using the proposed reduction method. Skeletal mechanisms were generated, comprising a 33-species mechanism for combustion of ethylene and a 79-species mechanism for n-heptane. Ignition delay times, laminar flame speeds, perfectly stirred reactor (PSR) modeling as well as species and temperature profiles, and brute-force sensitivity coefficients obtained using the skeletal mechanisms were in good agreement with those of the detailed mechanism. The results demonstrate that the CSSA reduction approach can achieve compact and accurate skeletal chemical mechanisms and is suitable for combustion modeling.

This work proposed a chemical kinetic mechanism reduction method, CSSA. With the method, a 33-species mechanism for combustion of ethylene and a 76-species for n-heptane have been achieved. Ignition delay times, laminar flame speeds, species concentration, temperature profiles and brute-force sensitivity coefficients were tested with experiments or the detailed models. According to the results, the CSSA method is better than the DRGEP method. I believe that the new method as well as the achieved chemical models will be helpful for other researchers and engineers that working in the fields of chemical kinetics and combustion CFDs.

燃烧化学动力学机理的框架简化:组分耦合的灵敏性分析简化方法

目的:发动机燃烧数值模拟需要高精度的、尺寸合适的化学反应机理,因此需要对复杂的详细化学反应机理进行简化. 由于现有的灵敏性分析简化方法效率低且计算时间长,因此本文希望得出一种效率更高、计算时间更短的灵敏性分析简化方法.
创新点:1. 利用直接关系图简化方法中的相互作用系数计算待删除组分之间的相互耦合关系,提出了组分耦合的灵敏性分析简化方法; 耦合关系较大的两个组分被视为一个整体,有助于提高灵敏性分析简化的效率、缩短计算时间. 2. 得到了较小尺寸的乙烯(33组分)和正庚烷(79组分)框架燃烧反应机理.
方法:1. 提出组分耦合的灵敏性分析简化方法,即先利用直接关系图简化方法中的相互作用系数计算待删除组分之间的相互耦合关系(公式(2)和(3),图2); 在简化过程中,耦合关系较大的两个组分被视为一个整体被删除. 2. 通过0维和一维计算验证得到的简化化学反应机理的精度.
结论:1. 本文所提出的组分耦合的灵敏性分析简化方法提高了灵敏性分析简化的效率、缩短了计算时间. 2. 利用此方法对含有111组分和784基元反应的乙烯以及561组分和2539基元反应的正庚烷的燃烧化学机理进行简化,最终得到33组分的乙烯框架机理和79组分和339基元反应的正庚烷框架反应机理. 3. 在较宽的工况范围内对得到的框架机理进行点火延时、层流火焰传播速度、温度曲线、组分浓度和反应的灵敏性分析等燃烧特性参数的验证与分析,结果表明得到的框架机理具有较高的精度和较小的尺寸,适用于燃烧数值模拟.

关键词:燃烧化学反应机理; 框架简化; 灵敏性分析; 直接关系图法; 计算流体动力学

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

Reference

[1]Cai Z, Zhu JJ, Sun MB, et al., 2018. Spark-enhanced ignition and flame stabilization in an ethylene-fueled scramjet combustor with a rear-wall-expansion geometry. Experimental Thermal and Fluid Science, 92:306-313.

[2]Chang YC, Jia M, Li YP, et al., 2015. Development of a skeletal mechanism for diesel surrogate fuel by using a decoupling methodology. Combustion and Flame, 162(10):3785-3802.

[3]Chang YC, Jia M, Xiao JH, et al., 2016. Construction of a skeletal mechanism for butanol isomers based on the decoupling methodology. Energy Conversion and Management, 128:250-260.

[4]Chong CT, Hochgreb S, 2011. Measurements of laminar flame speeds of liquid fuels: Jet-A1, diesel, palm methyl esters and blends using particle imaging velocimetry (PIV). Proceedings of the Combustion Institute, 33(1):979-986.

[5]Dagaut P, Cathonnet M, 2006. The ignition, oxidation, and combustion of kerosene: a review of experimental and kinetic modeling. Progress in Energy and Combustion Science, 32(1):48-92.

[6]Hassan MI, Aung KT, Kwon OC, et al., 1998. Properties of laminar premixed Hydrocarbon/air flames at various pressures. Journal of Propulsion and Power, 14(4):479-488.

[7]He HB, Yao DW, Wu F, 2017. A reduced and optimized kinetic mechanism for coke oven gas as a clean alternative vehicle fuel. Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering), 18(7):511-530.

[8]Hua YX, Wang YZ, Meng H, 2010. A numerical study of supercritical forced convective heat transfer of n-heptane inside a horizontal miniature tube. The Journal of Supercritical Fluids, 52(1):36-46.

[9]Huang W, Du ZB, Yan L, et al., 2018. Flame propagation and stabilization in dual-mode scramjet combustors: a survey. Progress in Aerospace Sciences, 101:13-30.

[10]Jomaas G, Zheng XL, Zhu DL, et al., 2005. Experimental determination of counterflow ignition temperatures and laminar flame speeds of C2-C3 hydrocarbons at atmospheric and elevated pressures. Proceedings of the Combustion Institute, 30(1):193-200.

[11]Kalitan DM, Hall JM, Petersen EL, 2005. Ignition and oxidation of ethylene-oxygen-diluent mixtures with and without silane. Journal of Propulsion and Power, 21(6):1045-1056.

[12]Kee RJ, Rupley FM, Miller JA, 1989. Chemkin-II: a Fortran Chemical Kinetics Package for the Analysis of Gas-phase Chemical Kinetics. Sandia National Laboratories Report, SAND89-8009B, Sandia National Labs, Livermore, USA.

[13]Kumar K, Freeh JE, Sung CJ, et al., 2007. Laminar flame speeds of preheated iso-octane/O2/N2 and n-heptane/O2/ N2 mixtures. Journal of Propulsion and Power, 23(2):428-436.

[14]Li R, Li SH, Wang F, et al., 2016. Sensitivity analysis based on intersection approach for mechanism reduction of cyclohexane. Combustion and Flame, 166:55-65.

[15]Li R, He GQ, Zhang D, et al., 2018. Skeletal kinetic mechanism generation and uncertainty analysis for combustion of iso-octane at high temperatures. Energy & Fuels, 32(3):3842-3850.

[16]Li R, He GQ, Qin F, et al., 2019a. Comparative analysis of detailed and reduced kinetic models for CH4+H2 combustion. Fuel, 246:244-258.

[17]Li R, Konnov AA, He GQ, et al., 2019b. Chemical mechanism development and reduction for combustion of NH3/H2/ CH4 mixtures. Fuel, 257:116059.

[18]Li SH, Li R, Guo JJ, et al., 2016. Skeletal kinetic model generation for the combustion of C1–C2 fuels. Acta Physico-Chimica Sinica, 32(7):1623-1633.

[19]Liao L, Yan L, Huang W, et al., 2018. Mode transition process in a typical strut-based scramjet combustor based on a parametric study. Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering), 19(6):431-451.

[20]Liu AK, Jiao Y, Li SH, et al., 2014. Flux projection tree method for mechanism reduction. Energy & Fuels, 28(8):5426-5433.

[21]Liu X, Cai Z, Tong YH, et al., 2017. Investigation of transient ignition process in a cavity based scramjet combustor using combined ethylene injectors. Acta Astronautica, 137:1-7.

[22]Liu XL, Wang H, Zheng ZQ, et al., 2016. Development of a combined reduced primary reference fuel-alcohols (methanol/ethanol/propanols/butanols/n-pentanol) mechanism for engine applications. Energy, 114:542-558.

[23]Lu TF, Law CK, 2005. A directed relation graph method for mechanism reduction. Proceedings of the Combustion Institute, 30(1):1333-1341.

[24]Lu TF, Law CK, 2009. Toward accommodating realistic fuel chemistry in large-scale computations. Progress in Energy and Combustion Science, 35(2):192-215.

[25]Niemeyer KE, Sung CJ, 2014. Mechanism reduction for multicomponent surrogates: a case study using toluene reference fuels. Combustion and Flame, 161(11):2752-2764.

[26]Niemeyer KE, Sung CJ, Raju MP, 2010. Skeletal mechanism generation for surrogate fuels using directed relation graph with error propagation and sensitivity analysis. Combustion and Flame, 157(9):1760-1770.

[27]Pepiot-Desjardins P, Pitsch H, 2008. An efficient error-propagation-based reduction method for large chemical kinetic mechanisms. Combustion and Flame, 154(1-2):67-81.

[28]Pitz WJ, Mueller CJ, 2011. Recent progress in the development of diesel surrogate fuels. Progress in Energy and Combustion Science, 37(3):330-350.

[29]Pucilowski M, Li R, Xu SJ, et al., 2019. Comparison of Kinetic Mechanisms for Numerical Simulation of Methanol Combustion in DICI Heavy-duty Engine. SAE Technical Paper No. 2019-01-0208, Society of Automotive Engineers, Detroit, USA.

[30]Sankaran R, Hawkes ER, Chen JH, et al., 2007. Structure of a spatially developing turbulent lean methane-air Bunsen flame. Proceedings of the Combustion Institute, 31(1):1291-1298.

[31]Shan SQ, Zhou ZJ, Wang ZH, et al., 2019. Radiative energy flux characteristics and model analysis for one-dimensional fixed-bed oxy-coal combustion. Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering), 20(6):431-446.

[32]Sileghem L, Alekseev VA, Vancoillie J, et al., 2013. Laminar burning velocity of gasoline and the gasoline surrogate components iso-octane, n-heptane and toluene. Fuel, 112: 355-365.

[33]Stagni A, Frassoldati A, Cuoci A, et al., 2016. Skeletal mechanism reduction through species-targeted sensitivity analysis. Combustion and Flame, 163:382-393.

[34]Sun MB, Cui XD, Wang HB, et al., 2015. Flame flashback in a supersonic combustor fueled by ethylene with cavity flameholder. Journal of Propulsion and Power, 31(3):976-981.

[35]Sun WT, Chen Z, Gou XL, et al., 2010. A path flux analysis method for the reduction of detailed chemical kinetic mechanisms. Combustion and Flame, 157(7):1298-1307.

[36]Tang YX, Luo ZY, Yu CJ, et al., 2019. Determination of biomass-coal blending ratio by 14C measurement in co-firing flue gas. Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering), 20(7):475-486.

[37]Tian Y, Yang SH, Le JL, 2015. Study on the effect of air throttling on flame stabilization of an ethylene fueled scramjet combustor. International Journal of Aerospace Engineering, 2015:504684.

[38]Tian ZM, Yan YW, Li JH, 2019a. A simplified 1-butene mechanism with combined reduction method. Fuel, 241: 826-835.

[39]Tian ZM, Li JH, Yan YW, 2019b. A reduced mechanism for 2,5-dimetylfuran with assembled mechanism reduction methods. Fuel, 250:52-64.

[40]Voglsam S, Winter F, 2012. A global combustion model for simulation of n-heptane and iso-octane self ignition. Chemical Engineering Journal, 203:357-369.

[41]Wang H, You XQ, Joshi AV, et al., 2007. USC Mech Version II. High-temperature Combustion Reaction Model of H2/CO/C1−C4 Compounds. University of Southern California (USC), Los Angeles, USA. http://ignis.usc.edu/Mechanisms/USC-Mech%20II/USC_Mech%20II.htm

[42]Wang QD, Fang YM, Wang F, et al., 2012. Skeletal mechanism generation for high-temperature oxidation of kerosene surrogates. Combustion and Flame, 159(1):91-102.

[43]Wang QD, Fang YM, Wang F, et al., 2013. Systematic analysis and reduction of combustion mechanisms for ignition of multi-component kerosene surrogate. Proceedings of the Combustion Institute, 34(1):187-195.

[44]Wang ZG, Sun MB, Wang HB, et al., 2015. Mixing-related low frequency oscillation of combustion in an ethylene-fueled supersonic combustor. Proceedings of the Combustion Institute, 35(2):2137-2144.

[45]Westbrook CK, Mizobuchi Y, Poinsot TJ, et al., 2005. Computational combustion. Proceedings of the Combustion Institute, 30(1):125-157.

[46]Xu CQ, Konnov AA, 2012. Validation and analysis of detailed kinetic models for ethylene combustion. Energy, 43(1):19-29.

[47]Yao T, Pei YJ, Zhong BJ, et al., 2017. A compact skeletal mechanism for n-dodecane with optimized semi-global low-temperature chemistry for diesel engine simulations. Fuel, 191:339-349.

[48]Yoo CS, Luo ZY, Lu TF, et al., 2013. A DNS study of ignition characteristics of a lean iso-octane/air mixture under HCCI and SACI conditions. Proceedings of the Combustion Institute, 34(2):2985-2993.

[49]Yuan YM, Zhang TC, Yao W, et al., 2017. Characterization of flame stabilization modes in an ethylene-fueled supersonic combustor using time-resolved CH* chemiluminescence. Proceedings of the Combustion Institute, 36(2):2919-2925.

[50]Zeuch T, Moréac G, Ahmed SS, et al., 2008. A comprehensive skeletal mechanism for the oxidation of n-heptane generated by chemistry-guided reduction. Combustion and Flame, 155(4):651-674.

[51]Zheng XL, Lu TF, Law CK, 2007. Experimental counterflow ignition temperatures and reaction mechanisms of 1,3-butadiene. Proceedings of the Combustion Institute, 31(1):367-375.

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