本論文使用分子動力學(molecular dynamics,MD)研究水奈米團簇
在固體基板上的吸附行為。水勢能函數選擇了F3C (Flexible
three-Centered)模型。我們模擬了三種不同大小尺寸的水奈米團簇，半徑分別為5Ǻ，7Ǻ，10Ǻ。水分子與基板之間使用了五種吸附參數，代表基板親水性的強弱以探討不同尺寸水奈米團簇及基板親水性強弱對吸附行為的影響。模擬的結果顯示親水性越強，水分子被吸附於基板之上的數量越明顯，且外觀形狀有平坦的趨勢，接觸角會接近於0 度，接觸角小表示濕潤性很好，液體在固體表面上的分散程度越好。在親水性弱的固體基板上，水奈米團簇尺寸越大對於塗佈於固體基板上的效果越差，濕潤性差，代表液體在固體表面上的分散程度越差，在親水性強的固體基板上，水奈米團簇尺寸影響會越小。

In this paper, molecular dynamics is used to investigate into the adsorption behaviour of water nanocluster on a solid substrate. The potential function of water molecule is F3C (Flexible three-Centered)model. Water nanocluster with radius of 5Ǻ, 7Ǻ and 10Ǻ were studied. Five adsorption parameters between water molecules and the substrate were used to represent the hydrophilic magnitude. The influences of different size and interaction on adsorption behaviour were investigated. The simulation results indicate that when the hydrophilic magnitude is increasing, the water molecule number of adsorption on solid substrate increases, the water nanocluster tends to spread flatly on the substrate, and the contact angle was very close to zero, which represents better wettability. The larger water nanocluster distribute widely upon a substrate.

目錄
目錄……………………………………………………………………Ⅰ
表目錄…………………………………………………………………Ⅲ
圖目錄…………………………………………………………………Ⅳ
中文摘要………………………………………………………………Ⅴ
英文摘要………………………………………………………………Ⅵ
符號表…………………………………………………………………Ⅶ
縮寫表…………………………………………………………………XI
第１章 緒論....................................... 1
１.１ 研究動機....................................... 1
１.２ 文獻回顧....................................... 3
１.３ 本文架構....................................... 8
第２章 分子動力學理論............................. 9
２.１ 勢能函數...................................... 11
２.２ 運動方程...................................... 16
２.３ 分子動力學數值模擬方法........................ 18
２.４ 無因次化...................................... 22
２.５ 電場.......................................... 24
II
２.６ 定向因子(orientation factor) ................. 25
２.７ 氫鍵.......................................... 26
２.８ 溫度控制...................................... 28
２.９ Ewald 總和.................................... 31
第３章 結果分析與討論............................ 33
３.１ 水奈米團簇與基板吸附行為...................... 35
３.２ 外加電場對水奈米團簇的影響.................... 44
第４章 結論建議.................................. 49
４.１ 結論.......................................... 49
４.２ 建議與未來展望................................ 51
參考文獻………………………………………………………52

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