多環芳香烴經聚合而形成的介相瀝青由於其高度芳香性和高品質，因此是作為生產多功能碳材料相當好的原料。而氫氟酸/三氟化硼是目前市面上，對於催化多環芳香烴聚合形成介相瀝青製程中最有效率的試劑之一。在此研究中，我們利用密度泛函理論與動態蒙地卡羅方法去探討氫氟酸/三氟化硼催化萘分子聚合的催化機制與最有可能的反應路徑。整個催化反應路徑可分為兩個部分，活化階段和聚合階段。在活化階段，氫氟酸/三氟化硼透過質子化反應活化萘分子，促使質子化陽離子透過親電子加成與鄰近萘分子形成碳-碳鍵。我們同時也提出在過去文獻中未提到的催化劑還原路徑，其同時也具有穩定反應中間產物的效果。在聚合階段中，我們提出兩種反應選擇路徑，聚合鏈延長路徑和分子內環化路徑。根據本研究提出的反應路徑，我們預測的介相瀝青在分子結構和氫分子種類分佈上和過去文獻上的實驗結果相當接近。
我們進一步利用動態蒙地卡羅方法去模擬該催化反應路徑，探討在不同溫度壓力下，這些不同反應路徑間的選擇傾向。總結來說，本研究針對傳統催化劑進行研究，了解其機制後，在未來可提供開發新型且環保的催化劑設計的方向，以取代氫氟酸/三氟化硼這類高危險性和毒性的催化劑。

Mesophase pitch fabricated through polymerization of polycyclic aromatic hydrocarbon (PAH) is highly aromatic and of high quality, and can be used as a raw material to produce other functional carbon materials. Hydrofluoride/boron trifluoride (HF/BF3) is currently an efficient reagent to catalyze the PAH polymerization to produce mesophase pitch. In this study, density functional theory (DFT) calculations are performed to propose the mechanism of naphthalene catalytic polymerization by HF/BF3. The overall reaction mechanism can be conceptualized as having two stages, activation, followed by polymerization. During activation, the reagent HF/BF3 acts a proton donor to activate the naphthalene, whose then-protonated form can promote the formation of the C-C bond between naphthalene molecules via electrophilic addition. I also propose a catalyst recovery pathway which can stabilize the intermediate products. In the polymerization stage, two types of pathways are proposed, chain elongation and intramolecular cyclization. According to the proposed catalytic mechanism in this study, the predicted mesophase product shows properties similar to those of previous experimental results, notably hydrogen type distributions and degree of aromaticity. The kinetic Monte Carlo (KMC) was further used to model this chemical reaction networks and exhibited the formation tendency of those competitive products. In summary, these results provide a better understanding of how to develop novel and green catalysts which can replace the HF/BF3 reagent in future applications.

論文審訂書 i
誌謝 ii
摘要 iii
Abstract iv
Contents v
List of Figures vii
List of Tables ix
Chapter 1 Introduction 1
1-1 Introduction to mesophase pitch 1
1-2 Polycyclic aromatic hydrocarbons based mesophase pitch 2
1-3 Motivation 6
1-4 Outline of this dissertation 7
Chapter 2 Density Functional Theory 9
2-1 Schrödinger equation 9
2-2 Born-Oppenheimer approximation 11
2-3 Hohenberg and Kohn theorem 13
2-4 Kohn and Sham equation 15
2-5 Minnesota exchange-correlation functionals 16
2-6 Setting of DFT calculation 18
Chapter 3 The kinetic Monte Carlo (KMC) Method 21
3-1 Introduction to kinetic Monte Carlo 21
3-2 The KMC program 22
3-3 Temporal acceleration scheme for KMC simulation 25
3-4 Transition-state theory 30
3-5 Effects of pressure on the reaction rates 31
3-5-1 Activation volume 31
3-5-2 Molecular dynamics simulation 33
3-5-3 DREIDING force field 37
Chapter 4 Results and Discussion 39
4-1 Catalytic mechanism 39
4-1-1 Activation stage 39
4-1-2 Polymerization stage 44
4-2 Comparison with experimental analysis results 52
4-3 KMC simulation in different temperature and pressure 56
4-3-1 Reaction network 56
4-3-2 Results of KMC simulation 60
Chapter 5 Conclusions and Future Work 67
5-1 Catalytic mechanism 67
5-2 Kinetic Monte Carlo simulation 68
5-3 Future work 69
References 72
Appendix A. Optimization structures of DFT Calculation 81
Appendix B. The reaction rate constants of naphthalene polymerization 84

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