甲烷-水吸引相互作用在水中甲烷分子间平均力势中的作用
Role of attractive methane-water interactions in the potential of mean force between methane molecules in water
摘要：
基于一个非范德华特征的高斯准化学水合模型，我们探讨了甲烷-水相互作用在甲烷水合和两个甲烷分子在水中的平均力势中的作用.我们发现，甲烷的水合作用主要是由包装和平均场能量的贡献。超过平均场项的贡献是不重要的疏水性溶质，如甲烷的水合现象。吸引力的溶质-水的相互作用作出净排斥的贡献，这些对潜在的平均力。在没有条件的情况下，所观察到的结合能分布是超高斯的，并且可以通过Gumbel（极值）分布有效地建模。这进一步支持了这样一种观点，即在高辐射率尾部的无条件分布的特征形式是由于与少量分子的高能相互作用。广义极值分布也可以有效地模拟具有最小条件的结果，但在这些情况下，分布足够窄，其形状的细节并不重要。
英文摘要：
On the basis of a gaussian quasi-chemical model of hydration, a model of non van der Waals character, we explore the role of attractive methane-water interactions in the hydration of methane and in the potential of mean force between two methane molecules in water. We find that the hydration of methane is dominated by packing and a mean-field energetic contribution. Contributions beyond the mean-field term are unimportant in the hydration phenomena for a hydrophobic solute such as methane. Attractive solute-water interactions make a net repulsive contribution to these pair potentials of mean force. With no conditioning, the observed distributions of binding energies are super-gaussian and can be effectively modeled by a Gumbel (extreme value) distribution. This further supports the view that the characteristic form of the unconditioned distribution in the high-e tail is due to energetic interactions with a small number of molecules. Generalized extreme value distributions also effectively model the results with minimal conditioning, but in those cases the distributions are sufficiently narrow that details of their shape aren't significant.
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