Increase of both order and disorder in the first hydration shell with increasing solute polarity.
Increase of both order and disorder in the first hydration shell with increasing solute polarity.
复制标题
随着溶质极性的增加，第一水化壳中的有序性和无序性均增加。
DOI：
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发表时间：
2011
影响因子：
8.6
通讯作者：
F. Merzel
中科院分区：
文献类型：
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作者：
A. Godec;Jeremy C. Smith;F. Merzel
对水溶液中的小模型溶质进行蒙特卡罗模拟，用于检查溶质极性对水合结构的影响。方向顺序参数的明智定义导致了对水合作用的传统图像的重新解释。当溶质从疏水性变为亲水性时，有序的第一壳水同时分馏成更高度有序和更无序的组分。氢键网络重新排列，使得更有序的组分松弛到最佳分子间角度的配置，另一部分从网络中释放。
Monte Carlo simulations of a small model solute in an aqueous solution are used to examine the effects of solute polarity on hydration structure. A judicious definition of the orientational order parameter leads to reinterpretation of the conventional picture of hydration. As the solute varies from hydrophobic to hydrophilic the ordered first shell water simultaneously fractionates into a more highly ordered and a more disordered component. The hydrogen-bond network rearranges such that the more ordered component relaxes to configurations of optimal intermolecular angles, the other fraction being released from the network.