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题目 Molecular simulation of wetting behavior on hydroxylation and silanization SiO2 surface 作者 任红梅 ren hongmei 或者 hongmei ren 文献来源 ： journal of china university of petroleum 期卷 2014 ，5 作者 单位 华东理工大学 east china university of science and technology |
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3楼2015-12-14 18:07:04
baiyuefei
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Accession number: 20144700217781 Title: Molecular simulation of wetting behavior on hydroxylation and silanization SiO2 surface Authors: Ren, Hongmei1, 2 ; Meng, Qingchun1, 2; Fan, Zhongyu2; Liu, Yuan2; Zeng, Qingqiao2; Hu, Songqing3 Author affiliation: 1College of Chemical Engineering in East China University of Science and Technology, Shanghai , China 2Exploration and Development Research Institute, Huabei Oilfield Company, Renqiu , China 3College of Science in China University of Petroleum, Qingdao , China Corresponding author: Hu, Songqing Source title: Zhongguo Shiyou Daxue Xuebao (Ziran Kexue Ban)/Journal of China University of Petroleum (Edition of Natural Science) Abbreviated source title: Zhongguo Shiyou Daxue Xuebao (Ziran Kexue Ban) Volume: 38 Issue: 5 Issue date: October 20, 2014 Publication year: 2014 Pages: 172-177 Language: Chinese ISSN: 16735005 Document type: Journal article (JA) Publisher: University of Petroleum, China Abstract: The microscopic wetting behavior of water on silica surface was investigated by molecular dynamics simulation, in which the hydroxylation surface and silanization surfaces with different alkyl chain length were considered. And the wetting mechanism was analyzed using interaction energy, radial distribution function and diffusion coefficient. It is observed that the hydroxylation surface has strong hydrophilicity. However, the silanization surface exhibits hydrophobicity, and the hydrophobicity is enhanced with lengthened alkyl chain. Also the results indicate that the water cluster has strong interaction with hydroxylation silica surface, which makes the water molecules in the bottom of cluster move towards surface preferentially. In this way the pre-absorbed water molecules would promote the adsorption of the rest water molecules. Then, the water cluster spreads completely on hydroxylation silica surface, and exhibits strong hydrophobicity. On the contrary, the interaction between water cluster and silanization SiO2 surface is mainly originated from van der Waals potential, which cannot overcome the hydrogen-bond interaction between water cluster, and presents strong hydrophobicity. With the increase of alkyl chain length, the van der Waals potential between water cluster and silanization surface becomes weak, and the hydrophobicity is improved. Number of references: 17 Main heading: Hydroxylation Controlled terms: Chain length - Diffusion - Distribution functions - Hydrogen bonds - Hydrophobicity - Interfaces (materials) - Molecular dynamics - Molecules - Silica - Van der Waals forces - Wetting Uncontrolled terms: Alkyl chain lengths - Hydrogen-bond interactions - Interaction energies - Molecular dynamics simulations - Molecular simulations - Radial distribution functions - Silanizations - Van der waals potentials Classification code: 801.4 Physical Chemistry - 802.2 Chemical Reactions - 812 Ceramics, Refractories and Glass - 922.1 Probability Theory - 931 Classical Physics; Quantum Theory; Relativity DOI: 10.3969/j.issn.1673-5005.2014.05.025 Database: Compendex Compilation and indexing terms, © 2015 Elsevier Inc. Full-text and Local Holdings Links |
2楼2015-12-14 18:06:13
