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Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces

机译：在固体表面上的界面液体水中氢键网络的分叉构成及其在固体表面上的粘合性

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摘要

The interfacial structures of liquid water molecules adjacent to a solid surface contribute significantly to the interfacial properties of aqueous solutions, and are of prime importance in a wide spectrum of applications. In this work, we use molecular dynamics (MD) simulations to explore the interfacial structures, mainly in term of hydrogen bonding network, of a liquid water film interacting intimately with solid surfaces, which are composed of [ 100] face centered cubic (FCC) lattices. We disclose the formation of a bifurcating configuration of hydrogen bonds in interfacial liquid water and ascribe its occurrence to the collective effects of water density depletion, hydrogen bonds and local polarization. Such bifurcating configuration of interfacial water molecules consists of repetitive layer by layer water sheets with intra-layer hydrogen bonding network being formed in each layer, and inter-layer defects, i. e., hydrogen bonds formed between two neighboring layers of interfacial water. A lower bound of 2.475 for the average number of hydrogen bonds per interfacial water molecule is expected. Our MD study on the interfacial configuration of water on solid surfaces reveals a quadratic dependence of adhesion on the solid-liquid affinity, bridging the gap between the macroscopic interfacial property Wadh and the microscopic parameter 3SL of the depth of the Lennard-Jones solid-liquid potential.
机译：与固体表面相邻的液态水分子的界面结构显着促进了水溶液的界面性质，并且在广泛的应用中具有主要重要性。在这项工作中，我们使用分子动力学（MD）模拟来探索界面结构，主要是氢键网络的液体水膜与固体表面相互作用的液体水膜，它们由[100]中心的立方（FCC）组成格子。我们公开了界面液体水中氢键的分叉构成的形成，并归因于水密度耗尽，氢键和局部极化的集体作用。界面水分子的这种分叉构造由具有层内水板的重复层组成，其中层内氢键网络形成在每个层中，以及层间缺陷。即，在两个相邻的界面水层之间形成的氢键。预期为每分子的平均氢键数2.475的下限。我们对固体表面上水的界面构型的MD研究揭示了粘附对固体 - 液体亲和力的二次依赖性，桥接巨大界面性质WADH和Lennard-Jones固体液体深度的微观参数3SL之间的间隙潜在的。

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  • 来源
    《RSC Advances》 |2019年第29期|共8页
  • 作者

    Zhao Lei; Cheng Jiangtao;

  • 作者单位

    Virginia Polytech Inst &

    State Univ Dept Mech Engn Blacksburg VA 24061 USA;

    Virginia Polytech Inst &

    State Univ Dept Mech Engn Blacksburg VA 24061 USA;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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