臺灣博碩士論文加值系統

本研究使用分子動力學(molecular dynamics, MD)模擬方法，模擬石墨炔(graphyne)片在拉伸負載下其結構變化與裂紋擴展的特性，包括不同缺陷長度、角度、溫度、方向性及拉伸速度對其機械特性所造成之影響。模擬結果顯示隨著缺陷長度的增加，斷裂機制從雙邊裂紋擴展演變成單邊裂紋擴展，斷裂應力也隨之變小；而隨缺陷角度的減小，其楊氏模數則明顯增加；不同溫度與方向性則表示了鋸齒型方向的機械強度對於溫度的依賴性會高於扶手椅型，溫度的升高，斷裂應變也隨之降低；在不同速度拉伸下則是對結構整體機械強度影響最小。另外在使用非平衡態分子動力學(NEMD)模擬石墨炔的熱傳導過程，發現石墨炔的熱傳導率與材料尺寸有成正比之關係；熱傳導率隨缺陷長度增加而減小，而在低缺陷高溫度的情況下，其影響熱傳導率則是最小的，在五種不同溫度下，不管有無缺陷，300 K時都會得到較高的熱傳導率。

In this study, molecular dynamics (MD) simulation method was used to simulate the structural change and crack propagation characteristics of graphyne nanosheets under tension, including the effects of different defect lengths, angles, temperatures, chirality and tensile velocity on their mechanical properties. The simulation results show that as the length of the defect increases, the fracture mechanism evolves from bilateral crack propagation to unilateral crack propagation, and the fracture stress also decreases. As the defect angle decreases, the Young's modulus increases significantly. The chirality indicates that the mechanical strength of the zigzag direction is more dependent on the temperature than the armchair direction. At different tensile velocity, the effect on the overall mechanical strength of the structure is minimal. In addition, using non-equilibrium molecular dynamics (NEMD) to simulate the thermal conduction process of graphene, it is found that the thermal conductivity of graphyne is proportional to the material size; the thermal conductivity decreases as the length of the defect increases, while in the case of low defects and high temperatures, the decrease in thermal conductivity is minimal, and at five different temperatures

摘要 ii
Abstract iii
誌謝 iv
目錄 v
表目錄 ix
圖目錄 x
符號說明 1
第1章 緒論 4
1.1 前言 4
1.2 研究動機與目的 6
1.3 本文架構 8
第2章 文獻回顧 9
2.1 石墨炔結構穩定性文獻回顧 9
2.2 石墨炔機械性質文獻回顧 9
2.3 石墨炔熱傳導性質文獻回顧 10
2.4 石墨炔實驗合成文獻回顧 11
2.5 石墨炔應用文獻回顧 12
2.5.1 海水淡化 12
2.5.2 氣體分離 12
2.5.3 氫氣儲存與鋰離子電池 13
第3章 分子動力學基本理論介紹 14
3.1 分子動力學之基本理論 14
3.2 原子交互作用力與勢能函數 15
3.2.1 鍵結力與鍵結能 15
3.2.2 原子間鍵結 17
3.2.3 勢能函數 18
3.3 系綜觀念 21
3.4 初始條件設定 22
3.5 速度預測法 23
3.5.1 Verlet法 23
3.5.2 Gear法 25
3.6 無因次化 26
3.7 週期邊界條件 27
3.8 截斷半徑 29
3.8.1 Verlet表列法 30
3.8.2 Cell link表列法 31
3.8.3 Verlet表列法結合Cell link表列法 32
3.9 最小映像法則 33
3.10 軟體與平行計算之方法 34
3.10.1 空間分散法(Spatial Decomposition Method) 34
3.11 分子動力學模擬流程 35
3.12 分子動力學模擬熱傳導 36
3.13 晶格熱傳導率之計算 37
第4章 物理模型參數與討論方法 41
4.1 石墨炔機械性質之模型 41
4.2 石墨炔熱傳性質之模型 41
第5章 石墨炔之機械特性分析 47
5.1 石墨炔機械特性之模型 47
5.2 缺陷長度效應 48
5.3 角度效應 56
5.4 溫度與方向性效應 61
5.5 速度效應 68
第6章 石墨炔之熱傳導特性分析 72
6.1 石墨炔熱傳導系統之冷熱區傳遞過程 72
6.2 缺陷長度效應 73
6.3 缺陷角度效應 79
6.4 方向性效應 81
6.5 尺寸效應 82
第7章 結論與未來展望 84
7.1 結論 84
7.2 建議與未來展望 85
參考文獻 86
個人簡歷 93

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