本文利用分子動力學理論搭配第二代REBO勢能函數來模擬不同對掌性(10,10)與(17,0)單壁奈米碳管之機械性質與動態行為。本文研究分成兩部份：
1.奈米碳管在真空環境下之機械性質。研究方法係利用拉伸試驗以計算出單壁奈米碳管之應力應變行為，如此便可經由變形過程中得到各種不同物理量，其中包含降伏應力、最大應力與楊氏模數等。除此之外，在模擬的過程中我們經由原子的滑移向量(slip vector)參數來探討奈米碳管在拉伸時的動態行為及碳管破裂後之微結構變化。
2.奈米碳管在水中之機械性質。探討在不同管徑下，管內有不同水分子之分佈的結構，探討管內水分子對奈米碳管之機械性質的影響，並與真空環境中做比較。

Molecular dynamics theory and second reactive empirical bond order (REBO) potential are employed to determine the mechanical and dynamic properties of (10,10) and (17,0) single-wall carbon nanotubes (SWNT). According to the different simulated environment, the article can be divided into two parts and discussed.
The mechanical properties of SWNT in vacuum environment are investigated by tensile process. The physical parameters can be obtained during the tensile process, for example, the yield stress and the Young’s modulus. In addition, the slip vector can be used to investigate the dynamic behaviors of carbon nanotubes during the tensile process and the variation of microstructure after carbon nanotubes broken.
Moreover, the mechanical properties of SWNT in the bulk water are also taken into account. In this section, we mainly investigate the effect of the structure of water molecules in the SWNT with different diameters of SWNT. Finally, the mechanical properties of SWNT influenced by water molecules inside the carbon nanotubes are investigated, and compare the results with those in vacuum environment.

目錄 I
圖目錄 III
表目錄 V
符號說明 VI
中文摘要 VIII
英文摘要 IX
第一章 緒論 1
1.1 研究動機與目的 1
1.2 奈米碳管簡介 5
1.3 奈米碳管之機械性質與結構特性研究文獻
回顧 10
1.4 奈米碳管與水分子研究文獻回顧 12
1.5 本文架構 13
第二章 分子動力學理論方法 14
2.1 勢能函數 15
2.1.1. 碳原子之作用勢能 15
2.1.2. 水分子與水分子間之作用勢能 16
2.1.3. 碳原子與水分子間之作用勢能 18
2.2 運動方程式 21
2.3 積分法則 22
2.4 時間步階選取 23
2.5 溫度修正 24
2.5.1 Rescaling方法 24
2.5.2 Nosé-Hoover方法 25
2.6 週期性邊界 27
第三章 分子動力學數值方法 28
3.1 鄰近原子表列數值方法 28
3.1.1 截斷半徑法(Cut-off method) 28
3.1.2 Verlet表列法 29
3.1.3 Cell Link表列法 30
3.1.4 Verlet表列結合Cell Link表列法 32
3.2 物理參數與無因次化 33
3.3 數值統計方法 35
3.3.1 原子級應力計算方法 35
3.3.2 滑移向量(Slip Vector) 38
3.4 模擬流程圖 40
第四章 結果分析與討論 41
4.1 單壁奈米碳管在真空中之機械性質 41
4.1.1 物理模型之建構 41
4.1.2 奈米碳管在真空中機械性質分析 43
4.2 單壁奈米碳管在水中之機械性質 61
4.2.1 物理模型之建構 61
4.2.2 奈米碳管在水中機械性質分析 64
第五章 結論與建議 71
5.1 結論 71
5.2 未來展望與建議 72

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