键异质性增加了固体接口的疏水性
Matías H Factorovich1, Valeria Molinero2, Damián A Scherlis1
1Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires , Buenos Aires C1428EHA, Argentina.
Journal of the American Chemical Society
|August 5, 2015
概括
异质表面的疏水性在涉及结时表现出非线性行为. 这一发现影响了水在表面的行为,特别是在纳米孔中.
科学领域:
- 表面科学
- 物理化学
- 计算材料科学
背景情况:
- 化学异质表面表现出复杂的疏水性.
- 之前的研究表明,水性是成分的函数.
研究的目的:
- 使用分子模拟系统地探索二元混合物的非线性疏水性.
- 通过接触角度和脱吸压力来描述疏水性.
主要方法:
- 使用水的mW粗粒度潜力的分子模拟.
- 在不同尺度上研究水友和疏水位的二元混合物.
- 在平面上计算水接触角度和纳米孔的脱落压力.
主要成果:
- 当组件与水相似地协调时观察到的接触角度的线性依赖性 (卡西模型).
- 当只有水友性位点形成键时,会产生前所未有的非线性偏差,从而增加接触角和蒸汽压力.
- 随机分散的35%结分子所观察到的最大增强;效果对异质度尺度敏感.
结论:
- 表面组件的结能力显著影响疏水性非线性.
- 一个修改过的卡西模型可以解释观察到的现象.
- 这些发现对于了解水在复杂表面的行为,尤其是在有限的几何形状上,是非常重要的.
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