| 聚苯乙烯在石墨表面吸附的分子动力学模拟 |
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| 引用本文： | 赵莉,杨华,李卓,李泽生,孙家锺.聚苯乙烯在石墨表面吸附的分子动力学模拟[J].高等学校化学学报,2006,27(7):1340-1342. |
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| 作者姓名： | 赵莉 杨华 李卓 李泽生 孙家锺 |
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| 作者单位： | 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 |
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| 摘 要： | 采用分子动力学(MD)模拟方法研究了单链聚苯乙烯(PS)在石墨表面的吸附. 模拟结果表明, 吸附后PS在平行于石墨表面的方向可视为准二维椭圆结构, 并且在此方向上的均方回转半径值(R2∥)与其所含单体数目(N)具有指数关系R2∥-N2v, 指数2v约等于1.04; 最后指出PS吸附过程的主要驱动力为PS链段与表面之间的范德华作用力.
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| 关 键 词： | 聚苯乙烯 石墨表面 吸附 分子动力学模拟 |
| 文章编号： | 0251-0790（2006）07-1340-03 |
| 收稿时间： | 08 30 2005 12:00AM |
| 修稿时间： | 2005-08-30 |
Molecular Dynamics Simulation of Single-chain Polystyrene Adsorbed on the Graphite Surface |
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| ZHAO Li,YANG Hua,LI Zhuo,LI Ze-Sheng,SUN Chia-Chung.Molecular Dynamics Simulation of Single-chain Polystyrene Adsorbed on the Graphite Surface[J].Chemical Research In Chinese Universities,2006,27(7):1340-1342. |
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| Authors: | ZHAO Li YANG Hua LI Zhuo LI Ze-Sheng SUN Chia-Chung |
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| Institution: | Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China |
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| Abstract: | A molecular dynamics simulation was used to investigate the adsorption of single-chain polystyrene on the graphite surface. The results show that the structures of the adsorbed PS are usually elongated in shape rather than circular from the top view;there is an exponent relationship between the component of the mean square radius of gyration parallel to the surface and the number of monomers,and the exponent obtained is about 1.04;the main driving force is the van der Waals force between chain segment and surface. |
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| Keywords: | Polystyrene Graphite surface Adsorption Molecular dynamics simulation |
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