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Absorption and Structural Property of Ethanol/Water Mixture with Carbon Nanotubes
Sheng-ping Du,Wen-hui Zhao,Lan-feng Yuan*
Author NameAffiliationE-mail
Sheng-ping Du Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China  
Wen-hui Zhao Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China  
Lan-feng Yuan* Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China yuanlf@ustc.edu.cn 
Abstract:
Molecular dynamics (MD) simulations are performed to study the structure and adsorption of ethanol/water mixture within carbon nanotubes (CNTs). Inside the (6,6) and (10,10) CNTs, there are always almost full of ethanol molecules and hardly water molecules. Inside wider CNTs, there are some water molecules, while the ethanol mass fractions inside the CNTs are still much higher than the corresponding bulk values. A series of structural analysis for the molecules inside and outside the CNTs are performed, including the distributions of radial, axial, angular density, orientation, and the number of hydrogen bonds. The angular density distribution of the molecules in the first solvation shell outside the CNTs indicates that the methyl groups of ethanol molecules have the strongest interaction with the carbon wall, and are pinned to the centers of the hexagons of the CNTs. Based on the understanding of the microscopic mechanism of these phenomena, we propose that the CNTs prefer to contain ethanol rather than methanol.
Key words:  Ethanol/water, Carbon nanotube, Adsorption, Molecular dynamics simulation
FundProject:
乙醇水混合物在碳纳米管中的吸附与结构性质
杜生平,赵文辉,袁岚峰*
摘要:
用分子动力学模拟研究乙醇水混合物在碳纳米管中的结构与吸附.在(6,6)到(10,10)碳纳米管内,几乎总是充满乙醇分子,很少有水分子.在更粗的碳纳米管中有一些水分子,管内的乙醇质量分数远远高于体相值.对管内外的分子进行了径向、轴向、角向的密度和取向的分布以及氢键数目的分析.管外第一溶剂化层中分子的角向密度分布指出乙醇分子的甲基和碳壁有最强的作用,被钉扎在碳纳米管的六角形中心位置.基于对这些现象微观机制的理解,推测碳纳米管在甲醇和乙醇中更倾向吸附乙醇,通过对乙醇甲醇混合物与碳纳米管的分子动力学模拟验证了这个预测.
关键词:  乙醇,水,碳纳米管,选择性吸附
DOI:10.1088/1674-0068/25/04/487-493
分类号: