臺灣博碩士論文加值系統

本文使用非平衡態分子動力學模擬Ti3C2 MXene與Ti3C2O2 MXene溫度效應與尺寸效應的熱傳導特性，在溫度效應的結果表明，當材料尺寸相同時，隨著材料溫度上升，熱傳導率的降低。尺寸效應結果表明，當材料溫度相同時，隨著材料尺寸增加，熱傳導率增加，而孔隙率增加對於熱傳遞具有阻礙作用，Ti3C2 MXene具有比Ti3C2O2 MXene更高的熱導率。此外，也使用平衡態分子動力學探討Ti3C2 MXene與Ti3C2O2 MXene尺寸效應之機械特性，結果表明，Ti3C2 Mxene表現出較高的韌性，能夠承受較大的壓應力，Ti3C2O2 MXene具有硬脆材料的特性。

This paper uses non-equilibrium molecular dynamics to simulate the thermal conductivity of Ti3C2 MXene and Ti3C2O2 MXene with temperature effect and size effect. The results of temperature effect show that when the material size is the same, the thermal conductivity decreases as the material temperature rises. The size effect results show that when the material temperature is the same, as the material size increases, the thermal conductivity increases, and the increase of porosity has a hindering effect on heat transfer, and Ti3C2 MXene has a higher thermal conductivity than Ti3C2O2 MXene. In addition, the mechanical properties of Ti3C2 MXene and Ti3C2O2 MXene size effect were also investigated using equilibrium molecular dynamics. The results showed that Ti3C2 MXene showed high toughness and could withstand large compressive stress, and Ti3C2O2 MXene had the characteristics of hard and brittle materials.

摘要
Abstract
誌謝
目錄
表目錄
圖目錄
符號說明
第一章 緒論
1.1 前言
1.2 熱電效應與熱電材料介紹
1.3 研究動機
1.4 本文架構
第二章 文獻回顧
2.1 2D薄膜熱傳主題
2.2 催化劑主題
2.3 模擬主題
2.4 複合材料主題
2.5 機械特性主題
第三章 分子動力學基本理論
3.1 分子動力學基本理論
3.2 原子間作用力與勢能函數
3.2.1 二體勢能
3.2.2 多體勢能
3.3 系綜體系
3.4 初始條件設定
3.5 分子動力學之計算
3.5.1 運動方程式
3.5.2 Gear五階預測修正法
3.5.3 參數之無因次化
3.6 分子動力學之演算技巧
3.6.1 截斷半徑
3.6.2 Velocity Verlet表列法
3.6.3 Cell link表列法
3.6.4 Verlet List表列法結合 Cell link表列法
3.7 邊界條件設定
3.7.1 週期性邊界條件
3.7.2 最小映像法則
3.8 原子級應力
3.8.1 Virial stress
3.8.2 von-Mises stress
3.9 晶格熱傳導理論方法
第四章 物理模型與模擬參數設置
4.1 熱傳導特性模擬
4.2 熱傳導係數計算
4.3 熱傳模擬參數設定
4.3.1 溫度效應
4.3.2 尺寸效應
4.3.3 隨機缺陷率效應
4.4 機械特性模擬
4.4.1 拉伸模擬模型設定
4.4.2 拉伸模擬參數設定
4.4.3 壓痕模擬模型設定
4.4.4 壓痕模擬參數設定
第五章 碳化鈦與碳氧化鈦熱傳導特性
5.1 溫度效應
5.1.1 Ti3C2溫度效應
5.1.2 Ti3C2O2溫度效應
5.2 尺寸效應
5.2.1 Ti3C2尺寸效應
5.2.2 Ti3C2O2尺寸效應
5.3 隨機孔隙效應
5.3.1 Ti3C2隨機孔隙效應
5.3.2 Ti3C2O2隨機孔隙效應
第六章 碳化鈦與碳氧化鈦機械特性
6.1 拉伸模擬
6.1.1 Ti3C2拉伸模擬
6.1.2 Ti3C2O2拉伸模擬
6.2 壓痕模擬
6.2.1 Ti3C2 壓痕模擬
6.2.2 Ti3C2O2 壓痕模擬
第七章 結論與未來展望
7.1 結論
7.2 未來展望
參考文獻
個人簡歷

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