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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Pairwise-additive hydrophobic effect for alkanes in water
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Pairwise-additive hydrophobic effect for alkanes in water

机译：水中烷烃的成对加成疏水作用

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摘要

Pairwise additivity of the hydrophobic effect is indicated by reliable experimental Henry's constants for a large number of linear and branched low-molecular-weight alkanes In water. Pairwise additivity suggests that the hydrophobic effect Is primarily a local phenomenon and that the hydrophobic interaction may be represented by a semiempirical force field. By representing the hydro-phobic potential between two methane molecules as a linear function of the overlap volume of the hydration layers, we find that the contact value of the hydrophobic potential (-0.72 kcal/ mol) is smaller than that from quantum mechanics simulations (-2.8 kcal/mol) but is close to that from classical molecular dynamics (-0.5～-0.9 kcal/mol).
机译：疏水作用的成对加性由水中大量线性和支化低分子量烷烃的可靠实验亨利常数表示。成对加和表明疏水作用主要是局部现象，并且疏水相互作用可以由半经验力场表示。通过将两个甲烷分子之间的疏水电位表示为水合层重叠体积的线性函数，我们发现疏水电位的接触值（-0.72 kcal / mol）小于量子力学模拟的接触值（ -2.8 kcal / mol），但接近经典分子动力学（-0.5〜-0.9 kcal / mol）。

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