Wu Jianzhong, Prausnitz John M
Department of Chemical and Environmental Engineering, University of California, Riverside, CA 92521, USA.
Proc Natl Acad Sci U S A. 2008 Jul 15;105(28):9512-5. doi: 10.1073/pnas.0802162105. Epub 2008 Jul 3.
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 hydrophobic 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 approximately -0.9 kcal/mol).
大量直链和支链低分子量烷烃在水中可靠的实验亨利常数表明了疏水效应的成对加和性。成对加和性表明疏水效应主要是一种局部现象，并且疏水相互作用可以用半经验力场来表示。通过将两个甲烷分子之间的疏水势表示为水合层重叠体积的线性函数，我们发现疏水势的接触值（-0.72千卡/摩尔）小于量子力学模拟得到的值（-2.8千卡/摩尔），但接近于经典分子动力学得到的值（-0.5至-0.9千卡/摩尔）。
