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研究生: 許家偉
論文名稱: 水中疏水性分子之動力學模擬
Molecular Dynamics Simulations of Hydrophobic Solutes in Liquid Water
指導教授: 李哲倫
學位類別: 碩士
Master
系所名稱: 化學系
Department of Chemistry
論文出版年: 2007
畢業學年度: 95
語文別: 英文
論文頁數: 60
中文關鍵詞: 疏水效應
英文關鍵詞: hydrophobic effect
論文種類: 學術論文
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  • 本篇論文使用分子動力學模擬來研究小型非極性粒子在水中的疏水作用。兩個粒子之間的交互作用我們可以利用平均力位能來描述。一般而言兩個非極性分子在水中的平均力位能的圖形具有兩個極小值。一個是較穩定的接觸型態以及次穩定的溶液分隔型態。在此兩個型態之間具有一個位能障壁。有趣的是當我們與一個使用量子機構計算的平均力位能比較時,發現量子的結果中,位能的障壁變的很不明顯,而且接觸型態的穩定程度也相對的提高。我們猜想這可能是由於古典模擬中排斥力過於強大,影響了周圍氫鑑的網絡性,而水分子與溶質間的作用力成為了主要的因素。我們藉由在古典模擬中使用不同的排斥力大小來試著解釋上述的猜測。而且也對於在疏水性分子周邊水合層的水分子網絡結構進行了探討。我們的結果說明了平均力位能在古典以及量子中差異的原因。.

    1.Introduction 4 2.Water 7 2.1 Basic Properties of Water 7 2.2 Hydrogen Bond 8 2.3 Hydrogen Bond Network in Liquid Water 11 2.4 Hydrophobic Interactions 12 2.5 Simple Water Models 14 3.Intermolecular Interactions in Aqueous Solutions 18 3.1 Intermolecular Interactions of Apolar Solutes 18 3.2 Modeling Intermolecular Interactions 21 4.Molecular Dynamics Simulations 25 4.1 Finite Difference Method 26 4.2 Radial Distribution Function 29 4.3 The Potential of Mean Force 33 4.4 Free Energy Calculations 34 5.Results and Discussions 40 5.1 The Potential of Mean Force Calculated by Classical Force Field 40 5.2 Implications of the PMF 44 5.3 Intermolecular Interactions 47 5.4 Calculation of the PMF 49 5.5 Stability of the First Shell and Hydrogen Bond Network 51 6.Conclusion 55

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