本研究利用分子動力學模擬極性線性高分子在熱壓式奈米壓印下的加工行為。首先以分子動力學模擬高分子薄膜在真空表面以及金屬表面的玻璃轉化溫度以決定加工基本條件。在模擬奈米壓印的加工系統；研究可大致分為三部分：
(一)玻璃轉化溫度：藉由MSD的差異，來分析高分子薄膜不同區域的玻璃轉化溫度。
(二)恆溫壓印系統：在固定溫度下，比較不同溫度的壓印、保壓以及離模過程中模具受力情形以及高分子的成形程度、密度分布、應力分布等性質。
(三)熱壓式壓印系統：最後討論熱壓式奈米壓印製程情形，在壓印以及離模過程中的成形情形，模擬結果顯示出，此一加工流程所得到的圖案複製化程度優於恆溫壓印流程。 最後依照模擬所得的應力分布，重新設計模具形狀，模擬結果可以得到更低的應力分布，在圖案複製化的程度也有改善。

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