在奈米科學的理論中，發現到許多物質在奈米的尺度下，呈現出的物理現象及材料特性與傳統巨觀下的理論不同。為研究奈米科學，因在實驗量測上頗具困難度，分子動力學就成為最重要的研究工具。
本研究是以分子動力學理論為基礎並結合高效能的電腦設備及高效率的程式設計，模擬液態水與甲醇水溶液在室溫下(298.15K)在單壁奈米碳管中的傳輸性質，如自我擴散係數。
本文主要是研究水分子與不同莫耳濃度甲醇水溶液在三種不同尺寸單壁奈米碳管、三種不同溫度的自我擴散係數，以及在是否加入類重力的條件下的變化。碳管半徑為4.1 Å、5.45 Å、6.8Å，溫度為298K、400K、500K，莫耳濃度( )為0.25、0.5、0.75、1.0。並與文獻中的理論分析或實驗結果作驗證，提出物理解釋與探討。
模擬結果發現液態水以及甲醇水溶液在單壁奈米碳管中的自我擴散係數為非等方性，其軸向方向擴散係數大於徑向方向，而且整體的擴散係數明顯地低於統體( Bulk )的擴散係數；隨著模擬溫度的提高，液態水以及甲醇水溶液在管中的擴散係數也如同統體( Bulk )一樣，隨之升高；比較系統中是否加入類重力的兩種結果，觀察到加入類重力系統的軸向方向擴散係數遠遠大於未加入類重力系統。此外，甲醇水溶液的擴散係數會隨著莫耳濃度增加而降低。

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