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。.

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