Hydration of apolar solutes of varying size: a systematic study
Hydration of apolar solutes of varying size: a systematic study
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不同大小的非极性溶质的水合作用：一项系统研究
DOI：
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发表时间：
2006
期刊：
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通讯作者：
I. Nezbeda
中科院分区：
文献类型：
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作者：
P. Jedlovszky;M. Předota;I. Nezbeda
我们报告的结果，在环境条件下无限稀释的水溶液中，在不同大小的非极性溶质附近的水分子的取向结构的系统和广泛的研究。广泛的溶质的尺寸，建模为Lennard-Jones粒子，已被认为包括也是一个光滑的平面壁（即一个溶质的无限直径）的限制情况。双变量和单变量的角度分布被用来描述水分子的取向。结果表明，通常使用的后一种方法可能会导致误导，甚至错误的结论。发现所有三种考虑的水模型，SPC/E、TIP 4P和TIP 5 P，与某些简化模型不同，表现出定性上相同的行为，即随着溶质尺寸的增加，只有最接近溶质的水分子采用牺牲可能的氢键的取向，而远离表面的水分子的优选取向，但仍属于第一溶剂化层，与溶质尺寸无关。
We report results of a systematic and extensive study on the orientational structure of water molecules in the vicinity of apolar solutes of varying size in infinitely diluted aqueous solutions at ambient conditions. A wide range of sizes of the solute, modelled as a Lennard–Jones particle, has been considered including also the limiting case of a smooth planar wall (i.e. a solute of an infinite diameter). Both the bivariate and monovariate angle distributions are used to describe the orientation of water molecules. It is demonstrated that the commonly used latter method may lead to misleading or even erroneous conclusions. It is found that all three considered models of water, SPC/E, TIP4P and TIP5P, exhibit, unlike some simplified models, qualitatively the same behaviour, i.e. with increasing size of the solute only the water molecules in closest proximity of the solute adopt orientations which sacrifice a possible hydrogen bond, whereas the preferred orientation of water molecules farther from the surface, but yet belonging to the first solvation shell, is independent of the solute size.