為了了解甲烷和丙烷燃燒過程中多環芳香烴（PAH）、煤灰與氮氧化物的形成的複雜化學性質，分別提出了83個化學物質和455個反應式子的骨幹機理用於描述甲烷燃燒；以及具有94個化學物質和425個反應式子的骨幹機理用來描述丙烷的燃燒。該研究從甲烷機理的構建開始，首先將36個化學物質的甲烷氧化反應機理與多環芳香烴子機理結合形成177個化學物質與853個反應式子。 接著177個化學物質的甲烷多環芳香烴反應機理會經由敏感度分析來進一步優化預測兩個與四個碳原子以及多環芳香烴的能力。為了能夠探討多環芳香烴與煤灰在二維火焰計算中的生成， 177個化學物質的機理經由路徑通量分析保留了對點火延遲時間、火焰速度以及多環芳香烴重要的化學物質與反應式，生成出65個化物質354個化學反應的機理。最後煤灰的子模型以及17個氮氧化物相關化學物質被加入精簡過的機理中以及非預混共半火焰。至於丙烷，採用了先前開發的丙烷機理並且與煤灰和氮氧化物子模型結合。
新組裝的機理用於驗證先前的實驗測量結果，包括甲烷對衝火焰中的18種碳氫化合物和煙塵形成，甲烷共伴火焰中9種碳氫化合物和煤灰，丙烷對衝火焰的溫度和煤灰形成，13種碳氫化合物和煤灰在丙烷兩個共伴火焰中的形成。

In the purpose of understanding complex chemistry of formation of aromatic hydrocarbons, polycyclic aromatic hydrocarbons (PAH), soot, and NOx in the methane and propane combustion process, the skeletal CH4-PAH-soot-NOx mechanism with 83 species and 455 reactions is proposed for methane combustion and the skeletal C3H8-PAH-soot-NOx mechanism with 94 species and 425 reactions is proposed for propane combustion. The study begins with the construction of the methane-PAH mechanism. Firstly, a 36-species CH4 oxidation mechanism is combined with a PAH sub-mechanism to form 177 species and 853 reactions. Then, this 177-species mechanism of CH4-PAH is further refined by sensitive analyses to refine the prediction accuracy for the formation of C2-, C4-hydrocarbons and PAHs in counterflow flames. In order to investigate PAH and soot chemistry of methane in 2D flames using computational fluid dynamics, the 177-species mechanism of CH4-PAH is reduced to 65 species and 354 reactions by the path flux analysis with target species important to ignition, flame speed and aromatics formation. Eventually, a soot model and 17-species NOx model are added to the reduced methane-PAH and non-premixed flame. As for propane, the previously constructed C3H8-PAH mechanism is adopted to integrate with a soot model and a NOx sub-model.
The newly assembled mechanisms are used to validate previous experimental measurements, including 18 hydrocarbon species and soot formation in counterflow of methane, 9 hydrocarbon species and soot in co-flow flame of methane, temperature and soot formation in counterflow of propane, 13 hydrocarbon species and soot in two co-flow flames of propane.

中文摘要 i
Abstract ii
致謝 iii
Table of Content iv
List of Figures vi
List of Table xii
Nomenclature xv
Chapter 1. Introduction 1
1.1. Background 1
1.1.1. Soot and human activity 1
1.1.2. Pathways of soot formation 1
1.1.3. Small hydrocarbon fuels 3
1.2. Literature review 4
1.2.1. Experimental study of soot in methane and propane 4
1.2.2. Soot model 10
1.3. Objective of this study 14
Chapter 2. Methodology 16
2.1. Mechanism construction for methane 16
2.2. Mechanism reduction 19
2.3. Ignition delay time 20
2.4. Laminar flame speed 23
2.5. Soot sub-model construction 25
2.6. Counter-flow flame 28
2.7. Simulations of non-premixed co-flow flame 33
Chapter 3. Results and discussion 39
3.1. PAH and soot formation in the oxidation of methane 39
3.1.1. Methane mechanism reduction for ignition delay time and flame speed 39
3.1.2. Methane-PAH mechanism construction and reduction 41
3.1.3. Counter diffusion flame of methane 50
3.1.4. Coflow flame of methane 60
3.2. PAH and soot formation in the oxidation of propane 68
3.2.1. Counter diffusion flame of propane 68
3.2.2. Coflow flame of propane 69
Chapter 4. Conclusion 82
4.1. PAH and soot formation in the oxidation of methane 82
4.2. PAH and soot formation in the oxidation of propane 82
Reference 83
Appendix 91
Matlab code for STP calculation 91
Methane mechanism 92
Methane thermal data 98
Methane transport data 103
Propane mechanism 104
Propane thermal data 110
Propane transport data 122

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