Hydrophobicity in Lennard-Jones solutions.
Hydrophobicity in Lennard-Jones solutions.
复制标题
伦纳德-琼斯溶液中的疏水性。
DOI：
10.1039/c0cp01767a
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
H. Tanaka,K. Koga
中科院分区：
文献类型：
--
作者：
M. Ishizaki;H. Tanaka,K. Koga
对于Lennard-Jones溶液，探索了疏水水化的模拟。对于溶质-溶剂Lennard-Jones势的不同尺寸和能量参数，数值计算了恒压过程和恒体积过程中的溶剂化自由能及其温度导数。我们在参数空间中确定了溶剂化具有疏水性质的区域，并理解了疏水性是由溶剂化自由能为正和溶剂化过程为放热来表征的。在等压和等容条件的每一种情况下都可以找到这样的区域，并且在等容过程中该区域被认为比在等压过程中要宽得多。讨论了它的由来和含义。
The analogue of the hydrophobic hydration is explored for Lennard-Jones solutions. The free energy of solvation and its temperature derivatives, both in the constant-pressure process and in the constant-volume process, are obtained numerically for a variety of the size and energy parameters for the solute–solvent Lennard-Jones potential. We identify in the parameter space a region in which the solvation is of hydrophobic character, with an understanding that hydrophobicity is characterized by both the solvation free energy being positive and the solvation process being exothermic. Such a region is found in each case of the isobaric and isochoric conditions and the region is seen to be much wider in the isochoric process than in the isobaric one. Its origin and implication are discussed.