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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2013,Vol.29>> Issue(12)>> 2523-2533     doi: 10.3866/PKU.WHXB201310161         中文摘要
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
Improved Phenomenological Soot Model for Multicomponent Fuel Based on Variations in PAH Characteristics with Fuel Type
PANG Bin, XIE Mao-Zhao, JIA Ming, LIU Yao-Dong
Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, School of Energy and Power Engineering, Dalian University of Technology, Dalian 116023, Liaoning Province, P. R. China
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Integration of a skeletal polycyclic aromatic hydrocarbon (PAH) model with a toluene reference fuel (TRF) oxidation model was used to develop a skeletal TRF-PAH model. A phenomenological soot model, coupled with the new TRF-PAH model, was modified based on the experimental observation that fuels with different molecular structures produce PAHs and soot in different ways. The new TRF-PAH model was validated against experimental data for the relevant PAHs for the oxidation/pyrolysis of toluene in a jet-stirred reactor, flow reactor, and shock tube. The results show that the PAH model can reproduce the experimental data for the major species concentrations. The predicted benzene concentration in the oxidation of alkanes and aromatic hydrocarbons indicates that the molecular structure of the fuel significantly affects the PAH formation pathway. The improved soot model was validated against measured soot yields from the pyrolysis of toluene, toluene/n-heptane mixtures, and toluene/isooctane mixtures in a shock tube, as well as toluene oxidation. The results show that the predicted soot yields obtained using the new soot model are in reasonable agreement with the experimental data over a wide operating range. Finally, the soot model was used to predict the soot emissions from a diesel engine fueled with TRF20. The results indicate that the TRF-PAH combustion model and the new soot model can reproduce the combustion and emission characteristics well.



Keywords: Toluene reference fuel   Polycyclic aromatic hydrocarbon   Phenomenological soot model   Chemical kinetic model   Direct-injection diesel engine  
Received: 2013-07-11 Accepted: 2013-10-14 Publication Date (Web): 2013-10-16
Corresponding Authors: JIA Ming Email: jiaming@dlut.edu.cn

Fund: The project was supported by the National Natural Science Foundation of China (51176020, 51176021) and General Motors Global R&D, USA (GM024705-NV584).

Cite this article: PANG Bin, XIE Mao-Zhao, JIA Ming, LIU Yao-Dong. Improved Phenomenological Soot Model for Multicomponent Fuel Based on Variations in PAH Characteristics with Fuel Type[J]. Acta Phys. -Chim. Sin., 2013,29 (12): 2523-2533.    doi: 10.3866/PKU.WHXB201310161

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66. YUAN Li-Xia;YANG Guo-Ying;SUN De-Sheng;WANG Zun-Yao;CHI Qing-Qing.Theoretical and Experimental Study on the Reaction Mechanism of Br2+Cl2=2BrCl[J]. Acta Phys. -Chim. Sin., 2006,22(10): 1191-1195
67. ZHAO Ying-Guo;ZHOU Xiao-Guo;YU Feng;DAI Jing-Hua;LIU Shi-Lin.Investigation of the Mechanism of the Reaction between Atomic Oxygen Radical Anion and Benzene[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1095-1100
68. LIU Jun-Ling;SHANG Jing; WANG Pei-Yi; LI Lai-Cai1;TIAN An-Min.Theory of the Reaction Mechanismfor CH3CHF Radical and HNCO[J]. Acta Phys. -Chim. Sin., 2006,22(08): 921-925
69. HUANG Ming-Qiang;HAO Li-Qing;ZHOU Liu-Zhou;GU Xue-Jun;WANG Zhen-Ya;FANG Li;ZHANG Wei-Jun.Chemical Composition and Reaction Mechanisms for Secondary Organic Aerosol from Photooxidation of Ethylbenzene[J]. Acta Phys. -Chim. Sin., 2006,22(05): 596-601
70. WANG Zhou-Cheng;HUANG Long-Men;TANG Yi;NI Yong-Jin;LIN Chang-Jian.Preparation of Co-YSZ/HAp Nano-composite Coating on Ti Substrate by Electrochemical Method[J]. Acta Phys. -Chim. Sin., 2006,22(05): 590-595
71. LÜ Ling-Ling; WANG Yong-Cheng.Theoretical Studies on the Reaction Mechanism of Au+(1S, 3D) and N2O(1Σ+)[J]. Acta Phys. -Chim. Sin., 2006,22(03): 265-269
72. CHANG Jie; TENG Bo-tao; XIANG Hong-wei; LI Yong-wang; SUN Yu-han.UBI-QEP Analysis for the Mechanism of Fischer-Tropsch Synthesis[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1223-1228
73. GAO Li-guo; WANG Yong-cheng; GENG Zhi-yuan; CHEN Xiao-xia; LÜ Lingling; DAI Guo-liang; WANG Dongmei.Theoretical Study of the Reaction of Sc+ and Ti+ with CS2 in Gas Phase[J]. Acta Phys. -Chim. Sin., 2005,21(10): 1102-1107
74. LIU Hong-yan; WANG Zun-yao; LIU Shu-shen.Theoretical Study on the Reaction Mechanism of Cl2+2HI=2HCl+I2[J]. Acta Phys. -Chim. Sin., 2005,21(09): 961-966
75. WANG Yong; LI Hao-Ran; WU Tao; WANG Cong-Min; HAN Shi-Jun.Reaction Mechanism Study for the Synthesis of Alkylimidazolium-based Halide Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2005,21(05): 517-522
76. ZHOU Jun-Hong;ZENG Yan-Li;MENG Ling-Peng;ZHENG Shi-Jun.Reaction Mechanisms and Topological Studies of Electron Density on the Reaction of ClO and ClO Radical[J]. Acta Phys. -Chim. Sin., 2005,21(02): 166-172
77. Wang Yong-Cheng;Dai Guo-Liang;Geng Zhi-Yuan;Lü Ling-Ling;Wang Dong-Mei.A Density Functional Theory (DFT) Study on the Reaction of Ozone with Ethylene Radicals[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1071-1077
78. Zhao Xin-Sheng.The Mechanisms on the Heterogeneous Reactions in Atmospheric Ozone Depletion[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 936-938
79. Ding Wan-Jian;Fang Wei-Hai;Liu Ruo-Zhuang.Mechanisms of Unimolecular Reactions for Ground-state Pyruvic Acid[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 911-916
80. Xue Ke-Yi;Gao Qing-Yu;Liu Bing;Xu Liang-Qin.Dependence of the H2O2-Na2S2O3 Reaction on pH and [H2O2]0/[Na2S2O3]0[J]. Acta Phys. -Chim. Sin., 2004,20(07): 772-775
81. Su Yu-Zhi;Guo Shi-Heng;Xiao Yi-Zhi;Xiao Min;Yang Qi-Qin.Electrode Kinetics of 2,2’-diaminophenyloxydisulfide[J]. Acta Phys. -Chim. Sin., 2004,20(05): 518-523
82. Yun Hong;Zhang Hui;Chen Jian-Hua;Chen Hong-Bo;Lin Chang-Jian.The Intermediate State and Mechanism of the Steam Reforming of Methanol over CuO-ZnO-ZrO2 Catalysts[J]. Acta Phys. -Chim. Sin., 2004,20(05): 524-528
83. Zhai Zhi-Cai;Bai Yun-Shan;Wang Zun-Yao;Wang Lian-Sheng.The Reaction Mechanism of Br2+2HI=2HBr+I2 by Density Functional Theory[J]. Acta Phys. -Chim. Sin., 2004,20(04): 400-404
84. Han Shi-Tong;Xi Hai-Ling;Fu Xian-Zhi;Wang Xu-Xu;Ding Zheng-Xin;Lin Zhi-Cong;Su Wen-Yue.Study on the Photocatalytic Degradation of a Simulate Agent (2-CEES) of Mustard Gas[J]. Acta Phys. -Chim. Sin., 2004,20(03): 296-301
85. Zhong Qi-Ling;Zhang Xiao-Hong;Su Xiao-Qiong;Zhang Lei;Liu Yue-Long;Ren Bin;Tian Zhong-Qun.The Investigation of Electro-oxidation Behavior and In-situ Surface Enhanced Raman Spectrum of Isosafrole on Rough Pt[J]. Acta Phys. -Chim. Sin., 2004,20(01): 94-97
86. Liao Chuan-Ping;Gu Ming-Yuan.Mechanism for the Reduction of Dichromate in the Polymerization of Aniline[J]. Acta Phys. -Chim. Sin., 2003,19(07): 580-583
87. Li Lai-Cai;Tian An-Min.Quantum Study on the Reaction Mechanism of CH3(2A′) Radicals with Ozone Reaction[J]. Acta Phys. -Chim. Sin., 2003,19(07): 626-629
88. Li Yong-Hong;Chen Li-Ping;Xu Wen-Yuan;Hong San-Guo.Reaction Mechanism of the Gas-phase Elimination of 2-bromopropionic Acid[J]. Acta Phys. -Chim. Sin., 2003,19(05): 389-392
89. Li Xiao-Ping;Liu Zhi-Hong;Gao Shi-Yang;Hu Man-Cheng;Xia Shu-Ping;.The Kinetics of Dissolution and Phase Transformation of 2MgO•2 B2O3•MgCl2•14H2O in Water at 87 ℃[J]. Acta Phys. -Chim. Sin., 2003,19(02): 181-184
90. Wang Jin;Chen Hong-Bo;Yun Hong;Lin Jing-Dong;Yi Jun;Zhang Hong-Bin;Liao Dai-Wei.Study on Rh-ZnO/MWNTs Catalyst for Methanol Synthesis[J]. Acta Phys. -Chim. Sin., 2003,19(01): 65-69
91. Chen Di-Zhao;Liang Yi-Zeng;Xu Cheng-Jian.Rank Analysis on Two-dimensional Kinetic Data and Its Related Application[J]. Acta Phys. -Chim. Sin., 2002,18(10): 924-929
92. Liu Zhao-Qiong;Ma Jun;Zhang Zhao-Liang;Yang Xi-Yao.The Mechanism of SO2, NO and CO Reaction over Sn0.5Ti0.5O2 Catalyst[J]. Acta Phys. -Chim. Sin., 2002,18(03): 193-196
93. Xi Jing-Yu;Wang Zhi-Fei;Wang Wei-Ping;Lü Gong-Xuan.In-situ XPS Study for Reaction Mechanism of Methanol Decomposition over Cu-Ni/Zn Catalyst[J]. Acta Phys. -Chim. Sin., 2002,18(01): 82-86
94. Shi Huai-Bin;Shao Chun-Lin;Yu Zeng-Liang.Mechanism of the Reaction between Low Energy N and CH3COCH3 with D2O as Solvent[J]. Acta Phys. -Chim. Sin., 2001,17(11): 986-990
95. Liu Zhi-Jian;Cai Zun-Sheng;Ning Yu;Li Yan-Ni;Wang Gui-Chang;Zhao Xue-Zhuang.BrO-3-SO2-3-H-KMnO4 pH Oscillation Reaction[J]. Acta Phys. -Chim. Sin., 2001,17(08): 676-681
96. Liu Gou-Sheng;Song Xing-Fu;Yu Jian-Guo;Qian Xu-Hong.Theoretical Study on the Reaction Mechanism of H2O2 with N2O[J]. Acta Phys. -Chim. Sin., 2001,17(06): 491-495
97. Wang Zun-Yao;Xiao He-Ming;Li Jin-Shan.Mechanism of the Reactions F+Cl2->ClF +Cl and Cl′F+Cl->Cl′+ClF[J]. Acta Phys. -Chim. Sin., 2001,17(02): 107-110
98. Chen Bo-Zhen, Huang Ming-Bao, Su Hong-Mei, Kong Fan-Ao.Mechanism of the CH2+O2 Reaction[J]. Acta Phys. -Chim. Sin., 2000,16(10): 869-872
99. Cai Xiao-Ping, Fang De-Cai, Fu Xiao-Yuan.Reaction Mechanism of CIONO2 and O(3P)[J]. Acta Phys. -Chim. Sin., 2000,16(08): 689-693
100. Zhao Zhen-Bo, Sun Wen-Dong, Yang Xiang-Guang, Ye Xing-Kai, Wu Yue.Active Components and Mechanism of Isobutane Alkylation with Butenes in the Catalytic System of HPAs+AcOH[J]. Acta Phys. -Chim. Sin., 2000,16(07): 613-620
101. Kuang Ping-Xian, Chen Bo-Zhen, Huang Ming-Bao.Mechanism of the C(3P)H2S Reaction[J]. Acta Phys. -Chim. Sin., 2000,16(05): 389-392
102. Wu Peng, He Shao-Ren.Theoretical Study on the Mechanism of [2+2] Cycloaddition of Ketenimine with Imine[J]. Acta Phys. -Chim. Sin., 2000,16(03): 243-247
103. Meng Ling-Peng, Zheng Shi-Jun, Cai Xin-Hua.Theoretical Studies in the Reaction of Atomic O(3P) with CS2[J]. Acta Phys. -Chim. Sin., 1999,15(11): 990-996
104. Liu Dan, Chen Guang-Ju, Liu Ruo-Zhuang, Fu Xiao-Yuan.Exploration of the Mechanism of 2-bromoacetic Acid Gas-phase Elimination Process[J]. Acta Phys. -Chim. Sin., 1999,15(10): 872-876
105. Chen Tong, Li Wen-Zhao, Yu Chun-Ying.Investigation of the Interaction between NiO and Support,γ-Al2O3,for Oxidative Dehydrogenation of Ethane[J]. Acta Phys. -Chim. Sin., 1999,15(07): 613-618
106. Zhou Zhi-Gang, Dai Qian-Huan.Theoretical Study for the Mechanism of Electrophilic Addition to Alkenes Reactions[J]. Acta Phys. -Chim. Sin., 1999,15(06): 500-505
107. Shi Tu-Jin, Li Zong-He, Liu Ruo-Zhuang.Mechanism of Reaction HNCO+OH->H2O+NCO[J]. Acta Phys. -Chim. Sin., 1999,15(03): 247-252
108. Feng Hai-Xia, Zhu Zhi-Ang, Wang Chuan-Zhong, Ruan Wen-Juan, Li Ying, Chen Rong-Ti.Kinetics on the Axial Coordination Reaction of Co(II)-2,9,16,23-tetracaboxyphthalocyanine with 2-mercaptoethanol[J]. Acta Phys. -Chim. Sin., 1999,15(02): 167-172
109. Wang Yan, Fang De-Cai, Fu Xiao-Yuan.Theoretical Studies on the Mechanism of Dimerization Reactions of Thioketene[J]. Acta Phys. -Chim. Sin., 1999,15(01): 35-39
110. Hu Hai-Quan, Liu Cheng-Bu.The Reaction Mechanism of the Biradical CF2 and O3[J]. Acta Phys. -Chim. Sin., 1998,14(12): 1104-1107
111. Xu Si-Chuan, Zhao Xin-Sheng.Investigation of the Reaction of Chlorine Nitrate on lce Surface[J]. Acta Phys. -Chim. Sin., 1998,14(11): 988-994
112. Zhang Guo-Dong.Study on the Reaction Rate and Mechanism of Ni-P Electroless Plating[J]. Acta Phys. -Chim. Sin., 1998,14(05): 429-434
113. Xu Si-Chuan, Zhao Xin-Sheng.Reaction Mechanism of Chlorine Nitrate with HCl on lce Surface[J]. Acta Phys. -Chim. Sin., 1998,14(01): 5-7
114. Qian Ying,Wang Yan,Feng Wen-Lin,Liu Ruo-Zhuang.Theoretical Calculation on the Canonical Rate Constants for the Addition Reaction of 1,3-cyclohexa-diene with Propylene[J]. Acta Phys. -Chim. Sin., 1997,13(12): 1084-1089
115. Song Wei-Ping,Fu Xiao-Yuan,He Shao-Ren.Theoretical Studies on the Mechanism of Chloro-carboxylic Acids Gas-phase Elimination Process[J]. Acta Phys. -Chim. Sin., 1997,13(10): 908-915
116. Wang Zhi-Xiang,Huang Ming-Bao,Liu Ruo-Zhuang.Ab initio Study on the Reaction of CH Radical with O2[J]. Acta Phys. -Chim. Sin., 1997,13(05): 385-388
117. Ruan Wen-Juan,Zhu Zhi-Ang,Lin Hua-Kuan,Chen Zheng-Hua,Chen Hong-Wei,Yang Xiu-Lin.Kinetic Studies on the Formation Reaction of Zinc(II)、Cadmium(II) and Mercury(II) with Porphyrins[J]. Acta Phys. -Chim. Sin., 1997,13(04): 335-343
118. Sheng Ying-Hong,Fang De-Cai,Fu Xiao-Yuan.Theoretical Study on the Mechanism of the Cycloaddition Reactions Between Methyleneketene and 5-methylene-1,3-dioxan-4,6-dione[J]. Acta Phys. -Chim. Sin., 1996,12(06): 496-501
119. Pang Xian-Yong,Feng Wen-Lin,Wang Yan,Zhang Shao-Wen.Theoretical Study on the Singlet-state and the Triplet-state Mechanisms for the Reaction CH3O with NO[J]. Acta Phys. -Chim. Sin., 1996,12(05): 391-395
120. Zhu Zhi-Ang, Yan Xi, Zhang Zhi-Hui, Ma Gang, Lin Hua-Kuan, Chen Rong-Ti.Thermodynamics and Kinetics of Coordination Reaction of Imidazolates with Cobalt(II) Porphyrin[J]. Acta Phys. -Chim. Sin., 1996,12(04): 372-376
121. Kang Qing-Hua,Zhong Shun-He.Mechanism of Laser Stimulated Surface Reaction of Ethanol Oxidative Coupling to 1,4-Butanediol[J]. Acta Phys. -Chim. Sin., 1995,11(06): 498-503
122. Li Qing-Shui, Lin Yu-Qin, Liao Yuan-Yan.Studies on Catalytic Dehydrogenation of Methanol to Formaldehyde[J]. Acta Phys. -Chim. Sin., 1995,11(05): 442-446
123. Xu Zhi-Jin,Yan Ji-Min.Investigation on the Reaction Barriers of He+C60↔(He@C60)[J]. Acta Phys. -Chim. Sin., 1995,11(04): 346-350
124. Zhang Lin-Yang,Zhang Jia-Mu,W.Fuss.The Effect of Light Intensity on the Photoinduced BrC2F4Br+C2F4 Telomerization Reaction[J]. Acta Phys. -Chim. Sin., 1995,11(04): 308-314
125. Ruan Wen-Juan, Zhu Zhi-Ang, Huang Xiao-Qun, Chen Rong-Ti, Jiang Dong-Qing.Kinetic Study on Porphinatoiron(III) Catalyzing Decomposition of β-Carotene[J]. Acta Phys. -Chim. Sin., 1994,10(04): 312-318
126. Ying Li-Ming, Han De-Gang, Yang Hui-Xing.Reaction Kinetics and Mechanism of the Pyrolysis of Isobutane at High Temperature[J]. Acta Phys. -Chim. Sin., 1994,10(03): 223-229
127. Zhu Zhi-Ang; Huang Xiao-Qun; Chen Rong-Ti.Kinetic Study of the Electrophilic Substitution Reaction of Copper ion with Meso-tetrakis (Meta-methylphenyl) Porphyrin Cadmium (II)[J]. Acta Phys. -Chim. Sin., 1993,9(05): 635-641
128. Jiang Xiong.An Investigation on the Cathodic Reduction of Co2+ Ions[J]. Acta Phys. -Chim. Sin., 1993,9(01): 129-133
129. Yang Song-Qing; Jiang Han-Ying.Electrochemical Studies on Pyrite[J]. Acta Phys. -Chim. Sin., 1991,7(06): 735-739
130. Dai Jian-Bo; Bai Ling-Jun; Zhang Yi-Bao; Zang Ya-Ru; Jiang Dong-Qing; Gu Zhuo-Ying; Zhao Xue-Zhuang.Research on the Oxidation of Adrenaline——Kinetics and Mechanism of the Oxidation Reaction and the Radical Intermidate[J]. Acta Phys. -Chim. Sin., 1991,7(03): 260-269
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