单层
分子
复合数
氢键
材料科学
分子动力学
化学物理
接触角
生物分子
自组装单层膜
基质(化学分析)
化学工程
纳米技术
复合材料
化学
计算化学
有机化学
工程类
作者
Pan Guo,Yusong Tu,Jinrong Yang,Chunlei Wang,Nan Sheng,Haiping Fang
标识
DOI:10.1103/physrevlett.115.186101
摘要
By combining molecular dynamics simulations and quantum mechanics calculations, we show the formation of a composite structure composed of embedded water molecules and the COOH matrix on carboxyl-terminated self-assembled monolayers (COOH SAMs) with appropriate packing densities. This composite structure with an integrated hydrogen bond network inside reduces the hydrogen bonds with the water above. This explains the seeming contradiction on the stability of the surface water on COOH SAMs observed in experiments. The existence of the composite structure at appropriate packing densities results in the two-step distribution of contact angles of water droplets on COOH SAMs, around 0\ifmmode^\circ\else\textdegree\fi{} and 35\ifmmode^\circ\else\textdegree\fi{}, which compares favorably to the experimental measurements of contact angles collected from forty research articles over the past 25 years. These findings provide a molecular-level understanding of water on surfaces (including surfaces on biomolecules) with hydrophilic functional groups.
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