Structure and Dynamics of Ethanol Adsorbed on a Mica Surface

被引：4
作者：
Zhou Bo [1 ,2 ]
Wang Chun-Lei [1 ]
Xiu Peng [3 ]
Fang Hai-Ping [1 ,4 ]
机构：
[1] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
[2] Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China
[3] Zhejiang Univ, Dept Phys, Bio X Lab, Hangzhou 310027, Peoples R China
[4] Chinese Acad Sci, Theoret Phys Ctr Sci Facil, Beijing 100049, Peoples R China
来源：
COMMUNICATIONS IN THEORETICAL PHYSICS | 2012年 / 57卷 / 02期
基金：
中国国家自然科学基金; 中国博士后科学基金;
关键词：
mica surface; ethanol; interfacial properties; molecular dynamics simulation; MUSCOVITE; 001; SURFACE; MOLECULAR-DYNAMICS; ROOM-TEMPERATURE; FORCE-FIELD; WATER; ADSORPTION; SIMULATION; ENERGETICS; FILMS; CONDENSATION;
D O I：
10.1088/0253-6102/57/2/24
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
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 flat 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.
引用
收藏
页码：308 / 314
页数：7
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