Citation: XIAO Gan, ZHANG Yu-Sheng, JIANG Guang-Jun. Systematic Construction and Validation of the Reduced Chemical Kinetic Model of Gasoline Multi-Component Surrogate Fuel[J]. Acta Physico-Chimica Sinica, ;2016, 32(4): 879-892. doi: 10.3866/PKU.WHXB201601261 shu

Systematic Construction and Validation of the Reduced Chemical Kinetic Model of Gasoline Multi-Component Surrogate Fuel

1.
1. College of Energy and Power Engineering, Huazhong University of Science & Technology, Wuhan 430074, P. R. China;
2.
2. College of Machine and Electron Engineering, Nanchang University, Nanchang 330031, P. R. China

Corresponding author: ZHANG Yu-Sheng,
Received Date: 17 November 2015
Available Online: 25 January 2016
Fund Project: 国家自然科学基金(51176057)资助项目 (51176057)

Asystematic multi-stage mechanismreduction strategy for performing skeletal reductions of gasoline four-component surrogate fuel is presented. The approach includes the directed relation graph with error propagation, peak concentration analysis, linear isomer lumping, principal component analysis, temperature sensitivity analysis and rate of production analysis. The final reduced mechanism comprises 149 species and 414 reactions with embedded cross-reactions, which is suitable for homogeneous charge compression ignition (HCCI) engine application. Comparisons between computational and experimental data including the shock tube and rapid compression machine, indicate that the new reduced mechanism can provide good predictability of the ignition delay over extensive parameter space. Applying the reduced mechanism to the HCCI single zone model also shows satisfactory combustion and emission characteristics of the boosted HCCI combustion. Further heat release analysis demonstrates that R + O₂ are the key reactions controlling the intermediate temperature heat release and under high pressure and low temperature conditions, iso-octane is the most important species resulting in a large portion of heat release. After the addition of 2-pentene, the new four component model displays better predictability than the three component model, especially relative to the firststage ignition delay. Based on these new findings, we can use different composition ratios to arbitrarily control the combustion phasing of HCCI combustion.
- Gasoline surrogate fuel,
- Multi-stage mechanism reduction,
- HCCI engine,
- Intermediate temperature heat release,
- Chemical kinetic modeling
1. [1]
  (1) Kalghatgi, G. T. Proc. Combust. Inst. 2015, 35, 101. doi: 10.1016/j.proci.2014.10.002
2. [2]
  (2) Reitz, R. D. Combust. Flame 2013, 160, 1. doi: org/10.1016/j.combustflame.2012.11.002
3. [3]
  (3) Battin-Leclerc, F.; Blurock, E.; Bounaceur, R.; Fournet, R.; Glaude, P.; Herbinet, O.; Sirjean, B.;Warth, V. Chem. Soc. Rev. 2011, 40, 4762. doi: 10.1039/C0CS00207K
4. [4]
  (4) Dryer, F. L. Proc. Combust. Inst. 2015, 35, 117. doi: org/10.1016/j.proci.2014.09.008
5. [5]
  (5) Pitz, W. J.; Cernansky, N. P.; Dryer, F. L.; Egolfopoulos, F. N.; Farrell, J. T.; Friend, D. G.; Pitsch, H. SAE Tech. Pap. Ser. 2007, 2007-01-0175. doi: 10.4271/2007-01-0175
6. [6]
  (6) Pera, C.; Knop, V. Fuel 2012, 96, 59. doi: 10.1016/j.fuel.2012.01.008
7. [7]
  (7) Badra, J. A.; Bokhumseen, N.; Mulla, N.; Sarathy, S. M.; Farooq, A.; Kalghatgi, G. T.; Gaillard, P. Fuel 2015, 160, 458. doi: org/10.1016/j.fuel.2015.08.007
8. [8]
  (8) Gauthier, B. M.; Davidson, D. F.; Hanson, R. K. Combust. Flame 2004, 139, 300. doi: 10.1016/j.combustflame.2004.08.015
9. [9]
  (9) Kukkadapu, G.; Kumar, K.; Sung, C. J.; Mehl, M.; Pitz, W. J. Combust. Flame 2012, 159, 3066. doi: org/10.1016/j.combustflame.2012.05.008
10. [10]
  (10) Dec, J. E.; Yang, Y. SAE Tech. Pap. Ser. 2010, 2010-01-1086. doi: 10.4271/2010-01-1086
11. [11]
  (11) Yang, Y.; Dec, J. E.; Dronniou, N.; Sjoberg, M.; Cannella, W. SAE Tech. Pap. Ser. 2011, 2011-01-1359. doi: 10.4271/2011-01-1359
12. [12]
  (12) Mehl, M.; Chen, J. Y.; Pitz, W. J.; Sarathy, S. M.;Westbrook, C. K. Energy Fuels 2011, 25, 5215. doi: org/10.1021/ef201099y
13. [13]
  (13) Perez, P. L.; Boehman, A. L. Energy Fuels 2012, 26, 6106. doi: org/10.1021/ef300503b
14. [14]
  (14) Naik, C. V.; Pitz, W. J.;Westbrook, C. K.; Sjoberg, M.; Dec, J. E.; Orme, J.; Curran, H. J.; Simmie, J. M. SAE Tech. Pap. Ser. 2005, 2005-01-3741. doi: 10.4271/2005-01-3741
15. [15]
  (15) Fikri, M.; Herzler, J.; Starke, R.; Schulz, C.; Roth, P.; Kalghatgi, G. T. Combust. Flame 2008, 152, 276. doi: 10.1016/j.combustflame.2007.07.010
16. [16]
  (16) Andrae, J. C. G. Fuel 2008, 87, 2013. doi: 10.1016/j.fuel.2007.09.010
17. [17]
  (17) Yahyaoui, M.; Djebaïli-Chaumeix, N.; Dagaut, P.; Paillard, C. E.; Gail, S. Proc. Combust. Inst. 2007, 31, 385. doi: 10.1016/j.proci.2006.07.179
18. [18]
  (18) Sarathy, S. M.; Kukkadapu, G.; Mehl, M.;Wang, W. J.; Javed, T.; Park, S.; Oehlschlaeger, M. A.; Farooq, A.; Pitz, W. J.; Sung C. J. Proc. Combust. Inst. 2015, 35, 249. doi: org/10.1016/j.proci.2014.05.122
19. [19]
  (19) Ahmed, A.; Goteng, G.; Shankar, V. S. B.; Qurashi, K. A.; Roberts, W. L.; Sarathy, S. M. Fuel 2015, 143, 290. doi: org/10.1016/j.fuel.2014.11.022
20. [20]
  (20) Lu, T. F.; Law, C. K. Prog. Energy Combust. Sci. 2009, 35, 192. doi: 10.1016/j.pecs.2008.10.002
21. [21]
  (21) Lu, T. F.; Law, C. K. Proc. Combust. Inst. 2005, 30, 1333. doi: 10.1016/j.proci.2004.08.145
22. [22]
  (22) Pepiot-Desjardins, P.; Pitsch, H. Combust. Flame 2008, 154, 67. doi: 10.1016/j.combustflame.2007.10.020
23. [23]
  (23) Sun, W. T.; Chen, Z.; Gou, X. L.; Ju, Y. G. Combust. Flame 2010, 157, 1298. doi: 10.1016/j.combustflame.2010.03.006
24. [24]
  (24) Luo, Z. Y.; Lu, T. F.; Maciaszek, M. J.; Som, S.; Longman, D. E. Energy Fuels 2010, 24, 6283. doi: 10.1021/ef1012227
25. [25]
  (25) Fang, Y. M.;Wang, Q. D.;Wang, F.; Li, X. Y. Acta Phys. -Chim. Sin. 2012, 28, 2536. [方亚梅, 王全德, 王繁, 李象远. 物理化学学报, 2012, 28, 2536.] doi: 10.3866/PKU.WHXB201208201
26. [26]
  (26) Hua, X. X.;Wang, J. B.;Wang, Q. D.; Tan, N. X.; Li, X. Y. Acta Phys. -Chim. Sin. 2011, 27, 2755. [华晓筱, 王静波, 王全德, 谈宁馨, 李象远. 物理化学学报, 2011, 27, 2755.] doi: 10.3866/PKU.WHXB20112755
27. [27]
  (27) Liu, Y. D.; Jia, M.; Xie, M. Z.; Pang, B. Energy Fuels 2013, 27, 4899. doi: org/10.1021/ef4009955
28. [28]
  (28) Zhang, Q. F.; Zheng, Z. L.; He, Z.W.;Wang, Y. Acta Phys. -Chim. Sin. 2011, 27, 530. [张庆峰, 郑朝蕾, 何祖威, 王迎. 物理化学学报, 2011, 27, 530.] doi: 10.3866/PKU.WHXB20110334
29. [29]
  (29) Mehl, M.; Pitz, W. J.;Westbrook, C. K.; Curran, H. J. Proc. Combust. Inst. 2011, 33, 193. doi: 10.1016/j.proci.2010.05.027
30. [30]
  (30) Lu, T. F.; Ju, Y. G.; Law, C. K. Combust. Flame 2001, 126, 1445. doi: 10.1016/S0010-2180(01)00252-8
31. [31]
  (31) Lu, T. F.; Law, C. K. Combust. Flame 2008, 154, 153. doi: 10.1016/j.combustflame.2007.11.013
32. [32]
  (32) Turanyi, T. J. Math. Chem. 1990, 5, 203. doi: 10.1007/BF01166355
33. [33]
  (33) Maroteaux, F.; Noel, L. Combust. Flame 2006, 146, 246. doi: 10.1016/j.combustflame.2006.03.006
34. [34]
  (34) Lutz, A. E.; Kee, R. J.; Miller, J. A. SENKIN: a Fortran Program for Predicting Homogeneous Gas Phase Chemical Kinetics with Sensitivity Analysis. Report SAND87-8248. Sandia, 1987.
35. [35]
  (35) Kee, R. J.; Grear, J. F.; Smooke, M. D.; Miller, J, A. Chemkin-II: a Fortran Chemical Kinetics Package for the Analysis of Gas-Phase Chemical Kinetics. Report SAND89-8009. Sandia, 1989.
36. [36]
  (36) Luo, Z. Y.; Plomer, M.; Lu, T. F.; Som, S.; Longman, D. E. Combust. Theor. Model. 2012, 16, 369. doi: org/10.1080/13647830.2011.631034
37. [37]
  (37) Xiao, G..; Zhang, Y. S.; Lang, J. Chinese Internal Combustion Engine Engineering 2013, 34, 20. [肖干, 张煜盛, 郎静. 内燃机工程, 2013, 34, 20.]
38. [38]
  (38) Sjoberg, M.; Dec, J.; Hwang, J. Y. SAE Tech. Pap. Ser. 2007, 2007-01-0207. doi: 10.4271/2007-01-0207
39. [39]
  (39) Vuilleumier, D.; Kozarac, D.; Mehl, M.; Saxena, S.; Pitz, W.; Dibble, R.; Chen, J. Y.; Sarathy, M.; Combust. Flame 2014, 161, 680. doi: 10.1016/j.combustflame.2013.10.008
40. [40]
  (40) Yang, Y.; Dec, J.; Sjoberg, M.; Ji, C. S. Combust. Flame 2015, 162, 4008. doi: 10.1016/j.combustflame.2015.07.040
41. [41]
  (41) Mehl, M.; Pitz, W.;Westbrook, C. K.; Yasunag, K.; Conroy, C.; Curran, J. Proc. Combust. Inst. 2011, 33, 201. doi: 10.1016/j.proci.2010.05.040
1. [1]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
2. [2]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
3. [3]
  Yeyun Zhang , Ling Fan , Yanmei Wang , Zhenfeng Shang . Development and Application of Kinetic Reaction Flasks in Physical Chemistry Experimental Teaching. University Chemistry, 2024, 39(4): 100-106. doi: 10.3866/PKU.DXHX202308044
4. [4]
  Dexin Tan , Limin Liang , Baoyi Lv , Huiwen Guan , Haicheng Chen , Yanli Wang . Exploring Reverse Teaching Practices in Physical Chemistry Experiment Courses: A Case Study on Chemical Reaction Kinetics. University Chemistry, 2024, 39(11): 79-86. doi: 10.12461/PKU.DXHX202403048
5. [5]
  Xuzhen Wang , Xinkui Wang , Dongxu Tian , Wei Liu . Enhancing the Comprehensive Quality and Innovation Abilities of Graduate Students through a “Student-Centered, Dual Integration and Dual Drive” Teaching Model: A Case Study in the Course of Chemical Reaction Kinetics. University Chemistry, 2024, 39(6): 160-165. doi: 10.3866/PKU.DXHX202401074
6. [6]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
7. [7]
  Yue Wu , Jun Li , Bo Zhang , Yan Yang , Haibo Li , Xian-Xi Zhang . Research on Kinetic and Thermodynamic Transformations of Organic-Inorganic Hybrid Materials for Fluorescent Anti-Counterfeiting Application information: Introducing a Comprehensive Chemistry Experiment. University Chemistry, 2024, 39(6): 390-399. doi: 10.3866/PKU.DXHX202403028
8. [8]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
9. [9]
  Yan Li , Xinze Wang , Xue Yao , Shouyun Yu . Kinetic Resolution Enabled by Photoexcited Chiral Copper Complex-Mediated Alkene E→Z Isomerization: A Comprehensive Chemistry Experiment for Undergraduate Students. University Chemistry, 2024, 39(5): 1-10. doi: 10.3866/PKU.DXHX202309053
10. [10]
  You Wu , Chang Cheng , Kezhen Qi , Bei Cheng , Jianjun Zhang , Jiaguo Yu , Liuyang Zhang . ZnO/D-A共轭聚合物S型异质结高效光催化产H₂O₂及其电荷转移动力学研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2406027-. doi: 10.3866/PKU.WHXB202406027
11. [11]
  Fengqiao Bi , Jun Wang , Dongmei Yang . Specialized Experimental Design for Chemistry Majors in the Context of “Dual Carbon”: Taking the Assembly and Performance Evaluation of Zinc-Air Fuel Batteries as an Example. University Chemistry, 2024, 39(4): 198-205. doi: 10.3866/PKU.DXHX202311069
12. [12]
  Ronghao Zhao , Yifan Liang , Mengyao Shi , Rongxiu Zhu , Dongju Zhang . Investigation into the Mechanism and Migratory Aptitude of Typical Pinacol Rearrangement Reactions: A Research-Oriented Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 305-313. doi: 10.3866/PKU.DXHX202309101
13. [13]
  Fei Liu , Dong-Yang Zhao , Kai Sun , Ting-Ting Yu , Xin Wang . Comprehensive Experimental Design for Photochemical Synthesis, Analysis, and Characterization of Seleno-Containing Medium-Sized N-Heterocycles. University Chemistry, 2024, 39(3): 369-375. doi: 10.3866/PKU.DXHX202309047
14. [14]
  Zunyuan Xie , Lijin Yang , Zixiao Wan , Xiaoyu Liu , Yushan He . Exploration of the Preparation and Characterization of Nano Barium Titanate and Its Application in Inorganic Chemistry Laboratory Teaching. University Chemistry, 2024, 39(4): 62-69. doi: 10.3866/PKU.DXHX202310137
15. [15]
  Kai Yang , Gehua Bi , Yong Zhang , Delin Jin , Ziwei Xu , Qian Wang , Lingbao Xing . Comprehensive Polymer Chemistry Experiment Design: Preparation and Characterization of Rigid Polyurethane Foam Materials. University Chemistry, 2024, 39(4): 206-212. doi: 10.3866/PKU.DXHX202308045
16. [16]
  Jinfeng Chu , Yicheng Wang , Ji Qi , Yulin Liu , Yan Li , Lan Jin , Lei He , Yufei Song . Comprehensive Chemical Experiment Design: Convenient Preparation and Characterization of an Oxygen-Bridged Trinuclear Iron(III) Complex. University Chemistry, 2024, 39(7): 299-306. doi: 10.3866/PKU.DXHX202310105
17. [17]
  Aidang Lu , Yunting Liu , Yanjun Jiang . Comprehensive Organic Chemistry Experiment: Synthesis and Characterization of Triazolopyrimidine Compounds. University Chemistry, 2024, 39(8): 241-246. doi: 10.3866/PKU.DXHX202401029
18. [18]
  Tingting Yu , Si Chen , Lianglong Sun , Tongtong Shi , Kai Sun , Xin Wang . Comprehensive Experimental Design for the Photochemical Synthesis, Analysis, and Characterization of Difluoropyrroles. University Chemistry, 2024, 39(11): 196-203. doi: 10.3866/PKU.DXHX202401022
19. [19]
  Dan Li , Hui Xin , Xiaofeng Yi . Comprehensive Experimental Design on Ni-based Catalyst for Biofuel Production. University Chemistry, 2024, 39(8): 204-211. doi: 10.3866/PKU.DXHX202312046
20. [20]
  Rui Li , Jiayu Zhang , Anyang Li . Two Levels of Understanding of Chemical Bonds: a Case of the Bonding Model of Hypervalent Molecules. University Chemistry, 2024, 39(2): 392-398. doi: 10.3866/PKU.DXHX202308051

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(285)
HTML views(36)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142