Curvature effects on hydrophobic solvation
Curvature effects on hydrophobic solvation
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曲率对疏水溶剂化的影响
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
W. Smith
中科院分区：
文献类型：
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作者：
P. Chau;T. Forester;W. Smith
对纯SPC/E水和三种不同表面曲率的溶质在水中进行了分子动力学模拟。同样的分子间势贯穿始终，但曲率半径通过在溶质中插入一个坚硬的“内核”而改变。采用径向分布函数、角分布函数、键序参数、氢键分析和近邻分析来评价水分子在第一溶剂化壳层和体相中的静态性质，同时利用各种速度和重定向自相关函数来考察其动态行为。溶剂化壳层中的水分子表现出增强的结构，但随着曲率的减小，这种结构会减弱。水的平移和旋转动力学减慢了，但这种影响与曲率无关。
Molecular dynamics simulations were performed on four systems: pure SPC/E water, and three solutes with different surface curvatures in water. The same intermolecular potential was employed throughout, but the radius of curvature was altered by inserting a hard ‘inner core’ into the solute. The radial distribution function, angular distribution, a bond-order parameter, a hydrogen bond analysis and a near-neighbour analysis were used to assess the static properties of water molecules in the first solvation shell and in the bulk phase, while their dynamic behaviour was examined using various velocity and reorientational autocorrelation functions. Water molecules in the solvation shell exhibit enhanced structuring, but this structuring is decreased when the curvature is decreased. The translational and rotational dynamics of water are slowed down, but the effect is independent of curvature.