本研究利用分子動力學模擬以分子的觀點探討奈米尺度流體微觀行為，透過電腦程式語言將數學方程式及物理現象加以邏輯化，將所要探討的數值加以統計分析，藉由動畫輸出系統流體物理性質，一窺因應奈米時代來臨，一些由於實驗器材的限制所無法探測到的微流體行為。
此外，本論文將探討所模擬出來聚苯乙烯的一些基本物理性質，如鍵長、鍵角、末端末端距離、玻璃轉化溫度…等等，並與文獻資料逐一比照，以提高模擬材料的準確性。其次，當系統進行至平衡態時，運用平衡分子動力學模擬對各項分子性質的預測；待確認無誤後，將材料加入旋轉塗佈(spin coating)系統加工製程，希望藉由分子動力學模擬在分子尺度下的有效分析，配合電腦科學可視化技術可進一步深入觀察出在微觀運動軌跡情形，幫助我們能更加深入地了解在奈米尺度下的流體微觀行為，以期能夠解決更多的工程問題。

In this work, we use molecular dynamics simulation to describe the behaviors of fluids in nano-scale. For the reason, we logic Math equations and Physical behaviors by computer language and show them by movies and pictures. In this work, the behavior of nano-scale flow will be studied by molecular dynamics simulation to help us to understand behaviors that can not be discovered by experiment materials.
Besides, a lot of behaviors of fluids such as bond-length、bond-angle、end-to-end distance、glass transition temperature can be disregarded in macroscopic point of view but have critical effects in the nano- scale systems. After checking the material, we will put it into spin coating system. By calculating the forces between each molecule with molecular dynamics simulation improve us to solve many problems.

中文摘要 I
Abstract I
目錄 II
圖目錄 V
表目錄 XI
符號說明 XII
第一章、緒論 13
1-1研究目的與動機 13
1-2 材料與系統的選定 16
1-2.1材料—聚苯乙烯(PS) 16
1-2.2旋轉塗佈(spin coating)技術簡介 18
1-3分子動力學模擬簡介與發展 24
1-3-1分子動力學模擬簡介 24
1-3-2分子動力學模擬發展 24
1-3-3分子動力學與連續力學耦合 25
第二章、文獻回顧 27
2-1分子動力學模擬文獻回顧 27
2-1.1分子動力學模擬發展史 27
2-1.2分子動力學模擬未來發展--耦合文獻回顧 34
2-2玻璃轉化溫度(Tg)文獻回顧 37
2-2.1理論說明 37
2-2.2影響玻璃轉化溫度的因素 37
2-3 旋轉塗佈(Spin Coating)文獻回顧 38
第三章、研究方法 44
3-1分子動力學理論簡介 44
3-1.1分子動力學基本假設 44
3-1.2分子動力學系統差異 45
3-2分子動力學模擬流程架構 46
3-2.1分子動力學模擬系統位置與速度的初始化 47
3-2.2分子勢能模型 48
3-2.3數值方法求解運動方程式 52
3-2.4 計算流體物理性質 57
3-2.5減縮單位 59
3-3分子動力學模擬簡化方法 60
3-3.1分子勢能截斷法(Cutoff distance) 60
3-4力場參數選擇 64
3-4.1 聚乙烯(Polyethylene)力場參數 64
3-4.2 苯環(Benzyne)力場參數 65
3-4.3聚苯乙烯(Polystyrene)力場參數 66
第四章、結果與討論 68
4-1 材料模擬結果討論 68
4-1.1 聚乙烯(Polyethylene) 68
4-1.2 苯環(Benzene) 72
4-1.3 聚苯乙烯(Polystyrene) 74
4-2 玻璃轉化溫度結果討論 78
4-2.1 利用分子動力學模擬求得PS玻璃轉化溫度 78
4-2.2 不同分子量之PS玻璃轉化溫度討論 80
4-2 旋轉塗佈過程模擬說明 84
4-2.1模擬現象說明 88
4-3 旋轉塗佈結果與討論 93
4-3.1相同溫度、不同轉速的探討 93
4-3.2相同轉速、不同溫度之探討 102
4-3.3 系統溫度523K分子順向性與迴轉半徑之探討 103
4-3.4 523K、112.4m/s之降溫探討 107
第五章、結論與未來展望 119
參考文獻 121

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