高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

聚乙烯在羟基化β-石英(100)表面上的有序吸附

牟丹1,2, 吕中元1, 黄旭日1, 孙家锺1   

    1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
    2. 枣庄学院化学化工系, 枣庄 277160
  • 收稿日期:2007-09-18 修回日期:1900-01-01 出版日期:2008-10-10 发布日期:2008-10-10
  • 通讯作者: 黄旭日

Ordered Adsorption of Polyethylene on Hydroxylated β-Cristobalite(100) Surface

MU Dan1,2, LÜ Zhong-Yuan1, HUANG Xu-Ri1*, SUN Chia-Chung1   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Department of Chemistry and Chemical Engineering, Zaozhuang University, Zaozhuang 277160, China
  • Received:2007-09-18 Revised:1900-01-01 Online:2008-10-10 Published:2008-10-10
  • Contact: HUANG Xu-Ri

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摘要： 利用分子动力学模拟方法研究了聚乙烯链在羟基化β-石英(100)表面上的吸附. 结果表明, 吸附基底上的规则图案起到模板的作用, 无论是真空还是溶液环境, 都会引导聚乙烯链在表面形成二维沿着[110]方向取向的折叠构型. 为了与聚乙烯的吸附相比较, 进一步研究了聚氧化乙烯链在相同表面上的吸附情况. 结果表明, 极性链与非极性链在极性表面上的吸附情况完全不同.

关键词: 聚乙烯, 表面吸附, 分子动力学模拟

Abstract: The adsorption of polyethylene(PE) chain on the hydroxylated β-cristobalite(100) surface was studied by molecular dynamics simulations. The regular pattern of the surface acts as a template to guide the PE chain folding on the surface along [110] direction. There are two different kinds of configurations for PE chain adsorbed onto such a patterned surface depending on whether the environment is in vacuum or in solution, respectively. However, they both possess two-dimensional adsorption configurations. The adsorption of poly(ethylene oxide)(PEO) on the same surface is also simulated for comparison. The results of this polar polymer being adsorbed onto the polar surface are different from the former results.

Key words: Polyethylene, Surface adsorption, Molecular dynamics simutation

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