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.