本研究利用分子動力學 (Molecular Dynamics)模擬奈米尺度下乙醇的物理性質，聚丙烯的物理性質以及聚丙烯溶液的物理性質，改變不同操作變因，例如說溫度、密度、濃度造成溶液不同程度變化以及能量的影響多寡，甚至改變高分子數目，討論對擴散係數的影響。
首先，第一個程式是對乙醇進行模擬，重點放在結構、動態性質、相圖、以及臨界性質的討論，利用已經發表論文的參數和勢能，建構出乙醇分子，再藉由radial distribution function 確定結構正確後，先改變不同體積，做出氣液介面的情形，計算出相圖，臨界點，再藉由mean square displacement計算出擴散係數，在改變不同溫度、不同密度、計算各種情形的擴散係數，和已知的實驗值做比較。
接著，第二個程式是對聚丙烯進行模擬，重點放在結構例如說末端末端距離、迴旋半徑、高分子鏈的性質、和動態性質上，並且和實驗值做比較，對玻璃轉化溫度做計算，最後是對擴散係數的計算。
最後，就是混合這兩個材料，是因為加工系統中，真實塗液的需要，在聚丙烯成為熔融態，溶於乙醇中成為漿狀，使得加工行為更容易，達到更薄的奈米高分子薄膜。主要計算的塊狀性質，是在不同的情形下乙醇在聚丙烯中不同的擴散係數、不同的溫度、不同的密度、不同的濃度，觀察哪一個因素影響擴散係數最大。第二計算的是介面性質，分別計算乙醇和聚丙烯的密度分佈、能量變化、擴散係數等等。

This research makes use of the physical properties of ethanol and polypropylene solution that include the physical properties like bond length, bond angle, radial distribution fuction, and energy by the molecular dynamics in the Nano dimensions.Besides, we discuss the physical properties of polypropylene and solution and obsever the change in the solution, especially in diffusion coefficient and total energy.
By this study, it can be found that diffusion coefficient is greatly concerned with mean square displacement and the result is agreed with experimental result. First, we will make the right lengths and angles to test my ethanol. Make sure of the correction of ethanol, for example the heat of vaporation and phase diagram.
Second, verify the polypropylene, for the glass transition temperature, end-to-end distance, orientation, radial distribution function. According to the properties we can understand if the structure and chain dynamics is right.
At last, calculate the diffusion coefficient of ethanol in polypropylene. Find difference in different kind of temperature, density, composition. The calculation of the major bulk property and interface property is diffusion coefficient.

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