臺灣博碩士論文加值系統

本研究從實驗發現聚醚醚酮(PEEK)添加入奈米微粒(Nanoparticle)時比原先未添加奈米顆粒的複材積層板之極限強度及彈性常數分別均明顯的增強，因此本研究以分子動力學分析當添加入二氧化矽奈米顆粒(SiO2)於PEEK的非結晶處時，其機械性質改變及結構上的變化，並解釋PEEK材料的結構。本研究試圖建立不同SiO2顆粒尺寸對PEEK的結構產生的影響及強化的趨勢，並期望能找出性能優良之PEEK與SiO2混合之奈米高分子複合材料。

In this study, the molecular dynamics simulation method was used to investigate the mechanical properties of non-crystalline PEEK mixed with SiO2 nanoparticle. It is found the SiO2/PEEK nano-composite has higher mechanical properties in comparison with pure PEEK composite. Therefore, we wish to obtain the reason. The radial distribution function was used to explain the conformation of the change of microstructure and mechanical properties. The parametric study of different SiO2 particle size was discussed, such on the effects on the structure of PEEK and the strength of the structure.

目錄..............................................................................................................I
圖目錄........................................................................................................IV
表目錄.......................................................................................................VI
中文摘要.................................................................................................VII
ABSTRACT...........................................................................................VIII
第1章 緒論................................................................................................1
1.1 研究動機.............................................................................................1
1.2 文獻回顧.............................................................................................3
1.3 本文架構.............................................................................................6
第2章 模擬理論方法................................................................................9
2.1 勢能函數...........................................................................................10
2.2 運動方程式.......................................................................................12
2.3 積分法則...........................................................................................13
2.4 時間步階的選擇...............................................................................14
2.5 系綜...................................................................................................14
2.6 溫度修正方法...................................................................................15
2.7 週期性邊界條件...............................................................................16
第3章 分子動力學數值方法..................................................................19
3.1 鄰近原子表列法...............................................................................19
3.1.1 Verlet List 表列法.........................................................................19
3.1.2 Cell Link 表列法...........................................................................20
3.1.3 Verlet List 表列法結合Cell Link 表列法....................................21
3.2 無因次化...........................................................................................21
3.3 模擬流程圖.......................................................................................22
第4章 蒙地卡羅演算法與 Hybrid Monte Carlo 演算法......................26
4.1 蒙地卡羅演算法(Metropolis Monte Carlo Algorithm)................27
4.2 混合型蒙地卡羅演算法(Hybrid Monte Carlo).............................29
第5章 數值分析......................................................................................31
5.1 原子級應力數值計算及機械性質...................................................31
5.2 徑向分佈函數(Radial distribution function, RDF).....................32
5.3 迴轉半徑(Radius of gyration, Rg) ...............................................33
第6章 結果分析與討論..........................................................................36
6.1 分子動力學法的物理模型...............................................................36
6.2 性質與結構分析...............................................................................37
6.2.1 不同PEEK長度在相同尺寸二氧化矽下的影響.........................37
6.2.2 不同尺寸二氧化矽對相同長度PEEK複合材料結構的關係.....38
第7章 結論與建議..................................................................................45
7.1 結論...................................................................................................45
7.2 建議與未來展望...............................................................................46
參考文獻..................................................................................................47

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