Faculty of Chemistry, Department of Physical Chemistry, Gdansk University of Technology, Narutowicza 11/12, 80-233 Gdansk, Poland.
J Phys Chem B. 2021 Feb 18;125(6):1611-1617. doi: 10.1021/acs.jpcb.0c09489. Epub 2021 Feb 4.
Using computer simulations, the structural properties of solvation water of three model hydrophobic molecules, methane and two fullerenes (C60 and C80), were studied. Systems were simulated at temperatures in the range of 250-298 K. By analyzing both the local ordering of the molecules of water in the solvation layers and the structure of hydrogen bond network, it is shown that in the solvation layer of hydrophobic molecules, ordered aggregates consisting of water molecules are formed. Even though it is difficult to define the exact structure of these aggregates, their existence alone is clearly noticeable. Moreover, these aggregates become more pronounced with the decrease of temperature. The existence of the ordered aggregates around the hydrophobic solutes complies with the concept of "icebergs" proposed by Frank and Evans.
利用计算机模拟，研究了三种模型疏水分子（甲烷和两个富勒烯（C60 和 C80））的溶剂水的结构特性。在 250-298 K 的温度范围内模拟了系统。通过分析溶剂层中水的分子的局部有序性和氢键网络的结构，表明在疏水分子的溶剂层中，形成了由水分子组成的有序聚集体。尽管很难定义这些聚集体的确切结构，但它们的存在是显而易见的。此外，随着温度的降低，这些聚集体变得更加明显。疏水溶质周围有序聚集体的存在符合 Frank 和 Evans 提出的“冰山”概念。
