臺灣博碩士論文加值系統

本研究應用分子動力學模擬聚乙烯在奈米尺度下射出成型之充填過程。首先以分子動力學模擬高分子之玻璃轉化溫度，並且與文獻作驗證。第二階段模擬高分子在射出成型系統中之充填過程，以預測高分子在奈米尺度之射出成型加工過程之流變現象。
(一) 玻璃轉化溫度：使用分子動力學模擬不同鏈長的高分子玻璃轉化溫度，模擬的鏈長分別為100、200、400及800，並探討隨著鏈長改變，玻璃轉化溫度的變化情形，此外並討論在相同鏈長下，而不同的系統壓力下，玻璃轉化溫度隨著壓力的變化情形。
(二) 非穩態射出充填過程：將高分子置入系統之中進行加工模擬，探討在奈米尺度下充填過程中高分子的各項性質隨著時間的變化。接著更進一步探討分別以高分子鏈長、金屬與高分子間的作用力、金屬基材、加工速度和加工溫度為變因對充填過程所造成的影響。由模擬結果可知，隨著鏈長的增加，導致系統流速較慢且充填密度較不均勻。而金屬與流體作用力愈大時，在模穴前方壁面的z方向順向性也變大，造成物件在成型後產生翹曲變形的機率昇高。而為了驗證金原子在模擬上的客觀性，當改用硬度較為接近微射出成型機之內部材質的白金基材來模擬時，發現與金原子模擬的結果幾乎毫無差異。另外，加工速度過大時，須要回收再利用的塑料增多，且充填效果較差，模穴內密度較不均勻。當溫度愈高時，高分子流動性較佳，利於加工，且模穴內的充填較為均勻。

In this research, molecular dynamics simulation is adopted to simulate the glass transition temperature of polyethlene and the molding filling in nano-injection molding process. Our work divided into two parts is as follows.
I. Glass transition temperature：Molecular dynamics is adopted to simulate the glass transition temperature of polymer at different chain lengths, and the chain lengths are 100,200,400 and 800, respectively. The purpose of the simulation is to explore not only the relation between the chain length and the glass transition temperature of polymer, but also the relation between the pressure and the glass transition temperature of polymer at the same chain length.
II. Unsteady nano injection molding：With increasing chain length, the density of local system gets more uniform.The probability of warpage becomes great with increasing the interaction between metal particle and polymer particle. Besides, the simulation results between Pt and Au are almost the same. However, if the injection velocity is too large, more plastics will be wasted and the filling quality is relatively bad. Finally, when the temperature is on the increase, the polymer gets easier to be processed and the density in the mold gets more uniform.

中文摘要 I
Abstract II
目錄 III
圖目錄 VI
表目錄 XI
符號說明 XII
第一章、緒論 1
1.1研究目的與動機 1
1.2分子動力學模擬引論 2
1.2.1 分子動力學方法介紹 2
1.2.2 分子動力學模擬之優點 2
1.2.3 分子動力學目前之應用 3
1.3微射出成型引論 5
1.3.1 射出成型簡介 5
1.3.2 微射出成型簡介 6
1.3.3 微射出成型關鍵技術 7
1.3.4 塑膠微射出成型品之應用 11
1.4微流體引論 12
1.4.1 微流體與巨觀之差異 12
1.4.2 微流體之應用 14
1.5玻璃轉化溫度引論 16
1.5.1玻璃轉化溫度定義 16
1.5.2引響玻璃轉化溫度之因素 16
第二章、文獻回顧 18
2.1微射出成型文獻回顧 18
2.2分子動力學文獻回顧 26
2.2.1 玻璃轉化溫度模擬文獻回顧 26
2.2.2 高分子於奈米流場中模擬文獻回顧 29
第三章、研究方法 34
3.1分子動力學基本理論 34
3.1.1 分子動力學基本假設 34
3.1.2 分子動力學基本架構 35
3.1.3 分子動力學初始條件 35
3.1.4 運動行為的預測 37
3.1.5 系統的控制 39
3.1.5.1 系統粒子數的恆定 40
3.1.5.2 系統溫度的恆定 43
3.1.6 物理性質的計算 44
3.2加速分子動力學模擬方法 49
3.2.1 分子勢能截斷法(Cutoff Distance) 49
3.2.2 Verlet 鄰近列表法(Neighbor List) 50
3.2.3 Cell-Linking 列表法 51
3.3分子勢能模型 53
3.3.1 Lennard-Jones Potential 53
3.3.2 Dreiding potential 55

第四章、模擬系統與數值方法 57
4.1玻璃轉化溫度模擬系統 57
4.2非穩態射出成型模擬系統 60
4.2.1 射出成型系統幾何形狀介紹 60
4.2.2 射出成型系統模擬方法說明 62
第五章、結果與討論 64
5.1 聚乙烯玻璃轉化溫度計算 64
5.2 奈米射出充填系統之研究 72
5.2.1 奈米射出充填過程模擬 73
5.2.2 不同鏈長高分子奈米射出充填過程模擬 89
5.2.3 不同金屬作用力奈米射出充填過程模擬 101
5.2.4 不同金屬基材之奈米射出充填過程模擬 110
5.2.5 不同加工溫度之奈米射出充填過程模擬 117
5.2.6 不同加工速度之奈米射出充填過程模擬 126
第六章、結論與未來展望 134
參考文獻 137
Appendix A 減縮單位轉換 141

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