Citation: LI Shu-Hao, LI Rui, GUO Jun-Jiang, TAN Ning-Xin, WANG Fan, LI Xiang-Yuan. Skeletal Kinetic Model Generation for the Combustion of C₁-C₂ Fuels[J]. Acta Physico-Chimica Sinica, ;2016, 32(7): 1623-1633. doi: 10.3866/PKU.WHXB201604084 shu

Skeletal Kinetic Model Generation for the Combustion of C₁-C₂ Fuels

1.
School of Aeronautics & Astronautics, Sichuan University, Chengdu 610065, P. R. China;
2.
School of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China;
3.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China

Received Date: 24 February 2016
Revised Date: 7 April 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (91441132).

The AramcoMech 1.3 mechanism, containing 253 species and 1542 reactions for oxidation of hydrocarbon and oxygenated C₁-C₂ fuels, is reduced with six direct relation graph (DRG)-related methods. The final skeletal mechanism with 81 species and 497 reactions is achieved from the intersection of the resulting skeletal mechanisms obtained with these DRG-related methods. The maximum error for the ignition delay times with this 81-species mechanism does not increase significantly compared with that obtained for the other skeletal mechanisms. This shows that the intersection of skeletal mechanisms from various mechanism reduction methods can effectively remove the redundant species. Ignition delay times of two-component mixtures with the skeletal mechanism also agree very well with those of the detailed mechanism. The skeletal mechanism has also been validated against the detailed mechanism using many other combustion characters of the involved fuels in different reactors and flames. Results from the element flux analysis demonstrate that the reaction paths for these fuels with the detailed mechanism can be reproduced accurately with the 81-species skeletal mechanism. All the important reaction paths are thus retained in the 81-species mechanism. All these results show that the skeletal mechanism is able to provide the combustion properties of C₁-C₂ fuels that are in good agreement with those of the detailed mechanism. The 81-species skeletal mechanism can be employed as a reaction base for developing mechanisms of other large hydrocarbon or oxygenated fuels.
- Combustionmechanism,
- Skeletal reduction,
- Direct relationgraphmethod,
- Intersectionmethod
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
15. [15]
16. [16]
17. [17]
18. [18]
19. [19]
20. [20]
21. [21]
22. [22]
23. [23]
24. [24]
25. [25]
26. [26]
27. [27]
28. [28]
29. [29]
30. [30]
31. [31]
32. [32]
33. [33]
34. [34]
35. [35]
36. [36]
37. [37]
38. [38]
39. [39]
40. [40]
41. [41]
42. [42]
43. [43]
1. [1]
  Dongdong Yao , JunweiGu , Yi Yan , Junliang Zhang , Yaping Zheng . Teaching Phase Separation Mechanism in Polymer Blends Using Process Representation Teaching Method: A Teaching Design for Challenging Theoretical Concepts in “Polymer Structure and Properties” Course. University Chemistry, 2025, 40(4): 131-137. doi: 10.12461/PKU.DXHX202408125
2. [2]
  Hongwei Ma , Hui Li . Three Methods for Structure Determination from Powder Diffraction Data. University Chemistry, 2024, 39(3): 94-102. doi: 10.3866/PKU.DXHX202310035
3. [3]
  Feng Liang , Desheng Li , Yuting Jiang , Jiaxin Dong , Dongcheng Liu , Xingcan Shen . Method Exploration and Instrument Innovation for the Experiment of Colloid ζ Potential Measurement by Electrophoresis. University Chemistry, 2024, 39(5): 345-353. doi: 10.3866/PKU.DXHX202312009
4. [4]
  Yuting Zhang , Zhiqian Wang . Methods and Case Studies for In-Depth Learning of the Aldol Reaction Based on Its Reversible Nature. University Chemistry, 2024, 39(7): 377-380. doi: 10.3866/PKU.DXHX202311037
5. [5]
  Sifang Zhang , Yanli Tan , Yu Tao , Jiaoyan Zhao , Haihong Zhu . Exploration and Practice of Ideological and Political Cases in the Course of Chemistry History and Methodology. University Chemistry, 2024, 39(10): 377-388. doi: 10.12461/PKU.DXHX202312067
6. [6]
  Yuyang Xu , Ruying Yang , Yanzhe Zhang , Yandong Liu , Keyi Li , Zehui Wei . Research Progress of Aflatoxins Removal by Modern Optical Methods. University Chemistry, 2024, 39(11): 174-181. doi: 10.12461/PKU.DXHX202402064
7. [7]
  Hongting Yan , Aili Feng , Rongxiu Zhu , Lei Liu , Dongju Zhang . Reexamination of the Iodine-Catalyzed Chlorination Reaction of Chlorobenzene Using Computational Chemistry Methods. University Chemistry, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010
8. [8]
  Xingyuan Lu , Yutao Yao , Junjing Gu , Peifeng Su . Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters. University Chemistry, 2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074
9. [9]
  Yu'ang Liu , Yuechao Wu , Junyu Huang , Tao Wang , Xiaohong Liu , Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112
10. [10]
  Jingfeng Lan , Li Wu , Guangnong Lu , Liu Yang , Xiaolong Li , Xiangyang Xu , Yongwen Shen , E Yu . Application of 3E Method in the Negative List Management System in Teaching Laboratory. University Chemistry, 2024, 39(4): 54-61. doi: 10.3866/PKU.DXHX202310130
11. [11]
  Haiping Wang . A Streamlined Method for Drawing Lewis Structures Using the Valence State of Outer Atoms. University Chemistry, 2024, 39(8): 383-388. doi: 10.12461/PKU.DXHX202401073
12. [12]
  Chengyi Xiao , Xiaoli Sun , Chen Zhang , Weiwei Li . An In-Depth Analysis of the Scientific Connotations, Testing Methods, and Applications of Free Volume in Polymer Physics. University Chemistry, 2025, 40(4): 33-45. doi: 10.12461/PKU.DXHX202403069
13. [13]
  Yang Chen , Peng Chen , Yuyang Song , Yuxue Jin , Song Wu . Application of Chemical Transformation Driven Impurity Separation in Experiments Teaching: A Novel Method for Purification of α-Fluorinated Mandelic Acid. University Chemistry, 2024, 39(6): 253-263. doi: 10.3866/PKU.DXHX202310077
14. [14]
  Xueli Mu , Lingli Han , Tao Liu . Quantum Chemical Calculation Study on the E2 Elimination Reaction of Halohydrocarbon: Designing a Computational Chemistry Experiment. University Chemistry, 2025, 40(3): 68-75. doi: 10.12461/PKU.DXHX202404057
15. [15]
  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
16. [16]
  Houzhen Xiao , Mingyu Wang , Yong Liu , Bangsheng Lao , Lingbin Lu , Minghuai Yu . Course Ideological and Political Design of Combustion Heat Measurement Experiment. University Chemistry, 2024, 39(2): 7-13. doi: 10.3866/PKU.DXHX202310011
17. [17]
  Qiuting Zhang , Fan Wu , Jin Liu , Zian Lin . Chromatographic Stationary Phase and Chiral Separation Using Frame Materials. University Chemistry, 2025, 40(4): 291-298. doi: 10.12461/PKU.DXHX202405174
18. [18]
  Wenxiu Yang , Jinfeng Zhang , Quanlong Xu , Yun Yang , Lijie Zhang . Bimetallic AuCu Alloy Decorated Covalent Organic Frameworks for Efficient Photocatalytic Hydrogen Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312014-. doi: 10.3866/PKU.WHXB202312014
19. [19]
  Chen LU , Qinlong HONG , Haixia ZHANG , Jian ZHANG . Syntheses, structures, and properties of copper-iodine cluster-based boron imidazolate framework materials. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 149-154. doi: 10.11862/CJIC.20240407
20. [20]
  Xiaofang DONG , Yue YANG , Shen WANG , Xiaofang HAO , Yuxia WANG , Peng CHENG . Research progress of conductive metal-organic frameworks. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 14-34. doi: 10.11862/CJIC.20240388

Get Citation

PDF

XML

Metrics

PDF Downloads(1)
Abstract views(768)
HTML views(86)

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

Skeletal Kinetic Model Generation for the Combustion of C1-C2 Fuels

Metrics

通讯作者: 陈斌, bchen63@163.com

Skeletal Kinetic Model Generation for the Combustion of C₁-C₂ Fuels