Structure and Dynamics of Ethanol Adsorbed on a Mica Surface

• 作者: 修鹏 周波 方海平 王春雷
• 来源期刊: 理论物理通讯：英文版
• 学科: 化学
• 关键词: 表面吸附 乙醇 云母 结构 分子动力学模拟 动态特性 菲亚特 吸附位
• 年，卷（期）: 2012,（2）
• 页码范围: 308-314
• 页数: 7页
• 分类号: O647.3|TS262.2
• 语种: 英文

摘要

The structural and dynamic properties of nanoscale ethanol film on a mica surface are investigated via molecular dynamics simulations. We observe a dense, almost fiat ethanol bilayer formed in the vicinity of the mica surface, with the hydrophobic alkyl groups pointing outward from the surface. Remarkably, such ethanol bilayer is laterally well-ordered with patterned adsorption sites. Each ethanol molecule in the first layer donates one hydrogen bond to the surface basal oxygen atoms and accepts one hydrogen bond from that in the second layer. The ethanol molecules within the bilayer exhibit constrained lateral mobility and delayed dynamics as compared with bulk ethanol, whereas those on top of the bilayer have bulk-like characteristics.