在本研究中，分別利用分子動力學模擬高分子的玻璃轉化溫度以及奈米壓印的加工系統，文中先利用模擬技術了解所要使用高分子的玻璃轉化溫度，才可設定模擬壓印加工時所需的的溫度，期望可用模擬技術預先了解加工製造過程中所產生的問題，並可在實際實驗前先加以克服，降低加工成本及提高產率，以下將分兩部份對文中的內容做一簡述。
(一)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)利用分子動力學模擬在奈米尺度下壓印的加工過程，觀察並探討在壓印及脫模過程中所可能產生的問題，並進一步的觀察在壓印過程中，受壓印高分子的各項性質隨著時間的變化，包含密度、壓力、末端末端距離、分子鏈的排向性等。接著更進一步探討在不同加工速度下或降低金屬與高分子間的作用力對加工過程所產生的影響，從中可得壓力隨著加工速度的增加而增大，壓印時，壓印的壓力增大將容易造成模具的損壞；降低金屬和高分子間作用力雖可避免脫模時的沾黏，但也可能造成薄膜的脫離。最後將加工溫度設定在210K並降低金屬與高分子間的作用力，在加工時可得到成型的高分子奈米圖案。

Molecular dynamics simulation is adopted to simulate the glass transition temperature of polymer and the nanoimprinting process in this research. The simulated glass transition temperature is applied to our imprinting process. We expect to have the advantage of low cost and high throughput by solving the problems of imprinting process with simulation technology before experiment. A brief statement divided into two parts is as follows.
(一)Molecular dynamics is adopted to simulate the glass transition temperature of polymer at different chain length, and the chain length has 100,200,400 and 800, respectively. The simulated purpose is to explore the relation between the chain length and the glass transition temperature of polymer and the relation between the pressure and the glass transition temperature of polymer at the same chain length.
(二)We adopt molecular dynamics to simulate the nano-scale imprinting process, and investigate the defects during imprinting and demolding step. Further observing the properties of imprinted polymer including density, pressure, end-to-end distance and orientation factor varies with time during imprinting process. Besides, studying imprinting process at different imprinting velocity or low interaction between metal particle and polymer particle will affect the simulated results or not. With increasing the imprinting velocity, the pressure of system gets larger. While the pressure of system getting larger, it maybe result in the break of mold. With lowering the interaction between metal particle and polymer particle, it can avoid the stick between metal and polymer. Finally, the nano-pattern of polymer can be observed by lowering both the imprinting temperature and the interaction.

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