The Attraction of Water for Itself at Hydrophobic Quartz Interfaces.
The Attraction of Water for Itself at Hydrophobic Quartz Interfaces.
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DOI：
10.1021/acs.jpcb.0c04545
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发表时间：
2020-06
期刊：
影响因子：
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通讯作者：
Q. Besford;A. Christofferson;Jas Kalayan;J. Sommer;Richard H. Henchman
中科院分区：
文献类型：
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作者：
Q. Besford;A. Christofferson;Jas Kalayan;J. Sommer;Richard H. Henchman
在固体界面上，水的结构力可以显著地改变表面反应性和溶质对它的亲和力。我们通过分子动力学模拟展示了亲水和疏水石英表面如何扰乱水的取向结构，最终加强了靠近界面的分子之间的偶极力。当推导出与每个表面的距离的函数时，发现两个表面都间接地增强了水本身对界面区域的远程偶极吸引。研究发现，水分子在疏水表面溶剂化的范围比在亲水表面溶剂化的范围要长，距离疏水表面的范围可达2.5 nm。我们的结果直接量化了表面引起的溶剂-溶剂吸引力的变化，最终为水-固界面的疏水力平衡提供了一个违反直觉的补充。
Structural forces within aqueous water at a solid interface can significantly change surface reactivity and the affinity of solutes towards it. We show by molecular dynamics simulation how hydrophilic and hydrophobic quartz surfaces perturb the orientational structure of aqueous water, ultimately strengthening dipolar forces between molecules in proximity to the interface. When derived as a function of distance from each surface, it was found that both surfaces indirectly enhance the long-range dipolar attraction of water for itself towards the interfacial region. This was found to be longer-ranged for water molecules solvating the hydrophobic surface than those solvating the hydrophilic surface, with a range of up to 2.5 nm from the hydrophobic surface. Our results give direct quantification of surface-induced changes in solvent-solvent attraction, ultimately providing a counterintuitive addition to the balance of hydrophobic forces at aqueous-solid interfaces.