Citation: FANY Ya-Mei, WANY Quan-De, WANY Fan, LI Xiang-Yuan. Reduction of the Detailed Kinetic Mechanism for High-Temperature Combustion of n-Dodecane[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201208201 shu

Reduction of the Detailed Kinetic Mechanism for High-Temperature Combustion of n-Dodecane

1.
1 College of Chemisry, Sichuan University, Chengdu 610064, P. R. China;
2 College of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China

Received Date: 13 June 2012
Available Online: 20 August 2012
Fund Project: 国家自然科学基金(91016002, 91116001/A0204)资助项目 (91016002, 91116001/A0204)

The detailed chemical kinetic mechanism for high-temperature combustion of n-dodecane was systematically reduced via integrated mechanism reduction methods. The skeletal mechanism, including 59 species and 222 elementary reactions, was derived using the directed relation graph method (DRG) combined with a method based on computational singular perturbation (CSP) importance index from a detailed mechanism consisting of 1279 species and 5056 elementary reactions. The skeletal mechanism was further reduced through time-scale analysis. The CSP method was employed for the selection of quasi steady state (QSS) species, and ten species were chosen as QSS species. Finally, based on the quasi steady state approximation method, a 49-species reduced mechanism was derived. Both the skeletal mechanism and the 49-species reduced mechanism reproduced the ignition delay time, extinction, and species profiles of the detailed mechanism over a wide range of simulation conditions.
- n-Dodecane,
- Detail chemical kinetic mechanism,
- Mechanism reduction,
- Directed relation graph,
- Computational singular perturbation,
- Quasi-steady state approximation
1. [1]
  
  (1) Lu, T. F.; Law, C. K. Prog. Energy Combust. Sci. 2009, 35, 192.doi: 10.1016/j.pecs.2008.10.002
2. [2]
  (2) Dagaut, P.; Cathonnet, M. Prog. Energy Combust. Sci. 2006, 32,48. doi: 10.1016/j.pecs.2005.10.003
3. [3]
  (3) Valorani, M.; Creta, F.; ussis, D. A.; Lee, J. C.; Najm, H. N.Combust. Flame 2006, 146, 29. doi: 10.1016/j.combustflame.2006.03.011
4. [4]
  (4) Lam, S. H. Combust. Sci. Technol. 1993, 89, 375. doi: 10.1080/00102209308924120
5. [5]
  (5) Rabitz, H.; Kramer, M. A.; Dacol, D. Annu. Rev. Phys. Chem.1983, 34, 419. doi: 10.1146/annurev.pc.34.100183.002223
6. [6]
  (6) Vajda, S.; Valko, P.; Turanyi, T. Int. J. Chem. Kinet. 1985, 17,55. doi: 10.1002/(ISSN)1097-4601
7. [7]
  (7) Lu, T. F.; Law, C. K. Proc. Combust. Inst. 2005, 30, 1333. doi: 10.1016/j.proci.2004.08.145
8. [8]
  (8) Pepiot-Desjardins, P.; Pitsch, H. Combust. Flame 2008, 154, 67.doi: 10.1016/j.combustflame.2007.10.020
9. [9]
  (9) Sun,W.; Chen, Z.; u, X.; Ju, Y. Combust. Flame 2010, 157,1298. doi: 10.1016/j.combustflame.2010.03.006
10. [10]
  (10) Wang, Q. D.; Fang, Y. M.;Wang, F.; Li, X. Y. Combust. Flame2012, 159, 91. doi: 10.1016/j.combustflame.2011.05.019
11. [11]
  (11) Chen, J. Y. Combust. Sci. Tech. 1988, 57, 89. doi: 10.1080/00102208808923945
12. [12]
  (12) Lam, S. H.; usiss, D. A. Int. J. Chem. Kinet. 1994, 26, 461.doi: 10.1002/(ISSN)1097-4601
13. [13]
  (13) Maas, U.; Pope, S. B. Combust. Flame 1992, 88, 239. doi: 10.1016/0010-2180(92)90034-M
14. [14]
  (14) You, X.; E lfopoulos, F. N.;Wang, H. Proc. Combust. Inst.2009, 32, 403. doi: 10.1016/j.proci.2008.06.041
15. [15]
  (15) 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
16. [16]
  (16) Herbinet, O.; Marquaire, P. M.; Battin-Leclerc, F.; Fournet, R.J. Anal. Appl. Pyrolysis 2007, 78, 419. doi: 10.1016/j.jaap.2006.10.010
17. [17]
  (17) Westbrook, C. K.; Pitz,W. J.; Herbinet, O.; Curran, H. J.; Silke,E. J. Combust. Flame 2009, 156, 181. doi: 10.1016/j.combustflame.2008.07.014
18. [18]
  (18) Lu, T. F.; Law, C. K. Combust. Flame 2008, 154, 153. doi: 10.1016/j.combustflame.2007.11.013
19. [19]
  (19) Zhan, H.; Qian, Z. Q. Computers and Applied Chemistry 2007,24, 1484. [詹浩, 钱祉祺. 计算机与应用化学, 2007, 24,1484.]
20. [20]
  (20) Qian,W. Q.; Yang, S. H.; Xiao, B. G.; Le, J. L. Chinese Journal of Theoretical and Applied Mechanics 2007, 39, 37. [钱炜祺,杨顺华, 肖保国, 乐嘉陵. 力学学报, 2007, 39, 37.]
21. [21]
  (21) Lu, T. F.; Law, C. K. Combust. Flame 2008, 154, 761. doi: 10.1016/j.combustflame.2008.04.025
22. [22]
  (22) Chen, J. Y.; Tham, Y. F. Combust. Flame 2008, 153, 634. doi: 10.1016/j.combustflame.2007.12.006
23. [23]
  (23) Kee, R. J.; Rupley, F. M.; Miller, J. A. Chemkin-II: A Fortran Chemical Kinetics Package for the Analysis of Gas-Phase Chemical Kinetics. Report, SAND89-8009. Sandia, 1989.
24. [24]
  (24) 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, 1990.
25. [25]
  (25) Lu, T. F.; Law, C. K. Combust. Flame 2006, 144, 24. doi: 10.1016/j.combustflame.2005.02.015
26. [26]
  (26) Glarborg, P.; Kee, R. J.; Grcar, J. F.; Miller, J. A. PSR: A FORTRAN Program for Modeling Well-Stirred Reactors. ReportSAND86-8209. Sandia, 1986.
27. [27]
  (27) Kumar, K.; Mittal, G.; Sung, C. J.; Law, C. K. Combust. Flame2008, 153, 343. doi: 10.1016/j.combustflame.2007.11.012
1. [1]
  Heng Zhang . Determination of All Rate Constants in the Enzyme Catalyzed Reactions Based on Michaelis-Menten Mechanism. University Chemistry, doi: 10.3866/PKU.DXHX202310047
2. [2]
  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, doi: 10.3866/PKU.DXHX202309074
3. [3]
  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, doi: 10.3866/PKU.DXHX202309101
4. [4]
  Zhen Yao , Bing Lin , Youping Tian , Tao Li , Wenhui Zhang , Xiongwei Liu , Wude Yang . Visible-Light-Mediated One-Pot Synthesis of Secondary Amines and Mechanistic Exploration. University Chemistry, doi: 10.3866/PKU.DXHX202311033
5. [5]
  Yeyun Zhang , Ling Fan , Yanmei Wang , Zhenfeng Shang . Development and Application of Kinetic Reaction Flasks in Physical Chemistry Experimental Teaching. University Chemistry, doi: 10.3866/PKU.DXHX202308044
6. [6]
  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, doi: 10.3866/PKU.DXHX202401074
7. [7]
  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, doi: 10.12461/PKU.DXHX202403048
8. [8]
  Yingchun ZHANG , Yiwei SHI , Ruijie YANG , Xin WANG , Zhiguo SONG , Min WANG . Dual ligands manganese complexes based on benzene sulfonic acid and 2, 2′-bipyridine: Structure and catalytic properties and mechanism in Mannich reaction. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240078
9. [9]
  Ruming Yuan , Pingping Wu , Laiying Zhang , Xiaoming Xu , Gang Fu . Patriotic Devotion, Upholding Integrity and Innovation, Wholeheartedly Nurturing the New: The Ideological and Political Design of the Experiment on Determining the Thermodynamic Functions of Chemical Reactions by Electromotive Force Method. University Chemistry, doi: 10.3866/PKU.DXHX202311057
10. [10]
  Tianlong Zhang , Rongling Zhang , Hongsheng Tang , Yan Li , Hua Li . Online Monitoring and Mechanistic Analysis of 3,5-diamino-1,2,4-triazole (DAT) Synthesis via Raman Spectroscopy: A Recommendation for a Comprehensive Instrumental Analysis Experiment. University Chemistry, doi: 10.3866/PKU.DXHX202312006
11. [11]
  Xiaosong PU , Hangkai WU , Taohong LI , Huijuan LI , Shouqing LIU , Yuanbo HUANG , Xuemei LI . Adsorption performance and removal mechanism of Cd(Ⅱ) in water by magnesium modified carbon foam. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240030
12. [12]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, doi: 10.3866/PKU.DXHX202310029
13. [13]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, doi: 10.3866/PKU.DXHX202311093
14. [14]
  Yuejiao An , Wenxuan Liu , Yanfeng Zhang , Jianjun Zhang , Zhansheng Lu . Revealing Photoinduced Charge Transfer Mechanism of SnO₂/BiOBr S-Scheme Heterostructure for CO₂ Photoreduction. Acta Physico-Chimica Sinica, doi: 10.3866/PKU.WHXB202407021
15. [15]
  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, doi: 10.3866/PKU.DXHX202309052
16. [16]
  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, doi: 10.3866/PKU.DXHX202403028
17. [17]
  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, doi: 10.3866/PKU.WHXB202406027
18. [18]
  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, doi: 10.3866/PKU.DXHX202309053
19. [19]
  Tiejun Su . The Construction and Application of the Calculation Formula for Endpoint Error in Precipitation Titration: A Case Study of the Mohr Method. University Chemistry, doi: 10.12461/PKU.DXHX202402039
20. [20]
  Ling Fan , Meili Pang , Yeyun Zhang , Yanmei Wang , Zhenfeng Shang . Quantum Chemistry Calculation Research on the Diels-Alder Reaction of Anthracene and Maleic Anhydride: Introduction to a Computational Chemistry Experiment. University Chemistry, doi: 10.3866/PKU.DXHX202309024

Get Citation

PDF

XML

Metrics

PDF Downloads(926)
Abstract views(1832)
HTML views(37)

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