本研究主要以分子動力學與號散粒子動力學法兩種模擬方式模擬聚乙烯 (PE)與左旋光型聚乳酸(PLLA)兩種高分子，在不同的混合方式之下，探討改變分子鏈長與混合比例時，最後的平衡結構之差異。除此之外，更加入空間以及三團聯共聚合物的效應；探討在不同的空間效應下，平衡結構與微結構之間的關係；討論在不同的體積分率之下，三團聯共聚合物微結構與bridge和loop效應的關係，而為了能夠了解在不同狀況下微結構以及平衡結構的結構特性，我們運用迴轉半徑(Radius of gyration)與端對端距離(End to end distance)來解釋其結構的轉換過程與混合效應。而從研究中發現，當改變體積分率、鏈長與混合方式時，不論是平衡結構或者是微結構都會有顯著的差異；在空間效應方面，從研究中發現空間的效應與平衡結構有絕對的關係，而且不同的混合方式，則是會對平衡結構和微結構都有明顯的影響；在三團聯共聚物方面，依不同的排列方式，則會影響到其微結構與bridge和loop效應。

In this article, the molecular dynamics and dissipative particle dynamics simulation method is adopted to investigate volume ratio (1:9; 3:7; 5:5; 7:3; 9:1), mixing method (blend and copolymer) and chain length effects on the microstructure of poly(L-lactide) (PLLA)/polyethylene (PE) blends. In addition to investigate those effect what we describe above, we also investigate the effect when we compress the system to get the relation between equilibrium structure and microstructure. In order to obtain the information of microstructure in the different condition, we apply the radius of gyration and end-to-end distance to explain the conformation during the transform process. We can observe that equilibrium structures and micro-structures will change when we change the volume fraction, mixture method and length. In the spatial effect, the space played an important role about the equilibrium structures, and we also observe that the mixture method will influence a lot about equilibrium structures and micro-structures.In the aspect of triblock copolymer, the arrangement affect the micro-structures and bridge-loop effect appreciably.

第1章 緒論 1
1.1 研究動機與目的 2
1.2文獻回顧 8
1.3本文架構 11
第2章 模擬理論方法 12
2.1 分子動力學(Molecular Dynamics,MD) 12
2.1.1. 勢能函數 12
2.1.2. 運動方程式 15
2.1.3. 積分法則 16
2.1.4. 反正規化(Rescaling method)溫度修正法 17
2.1.5. 週期性邊界 18
2.2 秏散粒子動力學法(Dissipative Particle Dynamics) 19
2.2.1. 秏散粒子動力學中的作用力 20
2.2.2. 積分法則(Molecular Dynamics,MD) 22
2.2.3. 連接DPD與MD的參數 23
2.3 參數的求取 25
2.3.1. 溶解度參數（Solubility parameter） 25
2.3.2. 端對端的距離 (End to end distance) 26
2.3.3. 迴轉半徑 (Radius of gyration) 27
第3章 動力學數值方法 29
3.1 鄰近原子表列法 29
3.1.1. 維里(Verlet)表列法 29
3.1.2. 巢室(Cell Link)表列法 30
3.1.3. 維理(Verlet)表列結合巢室(Cell)表列 31
3.2 物理參數與無因次化 32
3.2.1. 分子動力學的無因次化 32
3.2.2. 秏散粒子動力學無因次化 34
3.3 模擬流程圖 35
3.3.1. 分子動力學NVT系統流程圖 35
3.3.2. 分子動力學NPT系統流程圖 36
3.3.3. 秏散粒子動力學流程圖 37
第4章 結果分析與討論 38
4.1 分子動力學之物理模型建構與耗散粒子動力學的參數 38
4.2 耗散粒子動力學法的物理模型 40
4.3 混合方法、體積分率、鏈長與平衡結構的關係 41
4.3.1. 體積分率1：9 45
4.3.2. 體積分率3：7 47
4.3.3. 體積分率5：5 50
4.4 空間效應的影響 53
4.4.1. 融混(Blend)的空間效應 54
4.4.2. 高分子共聚合物(Copolymer)的空間效應 55
4.5 體積分率對於三團聯共聚合物的影響 58
4.5.1. 體積分率(5：5至2：8)對於結構的影響 59
4.5.2. 體積分率(5：5至8：2)對於結構的影響 63
4.6 不平衡的三團聯共聚物 66
第5章 結論與未來展望 70
5.1 結論 71
5.2 建議與未來展望 74

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