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首页> 外文期刊>Applied Surface Science >Investigation Of The Influence Factors Of Polyethylene Molecule Encapsulated Into Carbon Nanotubes By Molecular Dynamics Simulation
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Investigation Of The Influence Factors Of Polyethylene Molecule Encapsulated Into Carbon Nanotubes By Molecular Dynamics Simulation

机译：分子动力学模拟研究聚乙烯分子包封在碳纳米管中的影响因素

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摘要

In this work, the influence factors, namely chirality, temperature, radius and surface chemical modification, of the interaction energy for polyethylene (PE) molecule encapsulated into single-walled carbon nanotubes (SWNTs) had been investigated by molecular mechanics (MM) and molecular dynamics (MD) simulation. The results showed that all these factors would influence the interaction energy between PE and SWNTs. The interaction energy between PE molecule and the armchair SWNTs is largest among eight kinds of chiral SWNTs. The interaction energy decreases with the increase of temperature or the SWNT radius. The methyl, phenyl, hydroxyl, carboxyl, -F, and amino groups, have been introduced onto the surface of the SWNTs by the simulation software and the influence of SWNT chemical modification has also been investigated. The interaction energy between PE and chemically modified SWNTs is larger than that between PE and pristine SWNTs, and increases with increasing the concentration of the modified groups monotonously. In addition, the group electronegativity and van der Waals force will affect the interaction energy between PE and chemically modified SWNTs greatly, which can be attributed to the electronic structures of the chemically modified groups. This study can provide some useful suggestions for the composite material design and drug transport.
机译：在这项工作中，通过分子力学和分子动力学研究了单壁碳纳米管（SWNTs）中聚乙烯（PE）分子相互作用能的手性，温度，半径和表面化学改性的影响因素。动力学（MD）模拟。结果表明，所有这些因素都会影响PE和SWNT之间的相互作用能。在8种手性单壁碳纳米管中，PE分子与扶手椅单壁碳纳米管之间的相互作用能最大。相互作用能随着温度或SWNT半径的增加而降低。通过模拟软件将甲基，苯基，羟基，羧基，-F和氨基引入到单壁碳纳米管的表面，并且还研究了单壁碳纳米管化学修饰的影响。 PE与化学修饰的SWNT之间的相互作用能大于PE与原始SWNT之间的相互作用能，并且随着修饰基团浓度的增加而单调增加。另外，基团的电负性和范德华力将极大地影响PE与化学修饰的单壁碳纳米管之间的相互作用能，这可以归因于化学修饰的基团的电子结构。该研究可以为复合材料设计和药物运输提供一些有用的建议。

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  • 来源
    《Applied Surface Science》 |2011年第23期|p.10022-10030|共9页
  • 作者

    QunLi; GuofangHe; RengaoZhao; Yanfei Li;

  • 作者单位

    Department of Materials and Chemical Engineering, Taishan University, Tai'an, Shandong 271021, People's Republic of China College of Physics Science and Technology, China University of Petroleum, Dongying, Shandong 257061, People's Republic of China;

    Department of Materials and Chemical Engineering, Taishan University, Tai'an, Shandong 271021, People's Republic of China;

    Department of Materials and Chemical Engineering, Taishan University, Tai'an, Shandong 271021, People's Republic of China;

    Department of Materials and Chemical Engineering, Taishan University, Tai'an, Shandong 271021, People's Republic of China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Carbon nanotubes; Polyethylene; Molecular dynamics; Interaction energy;

    机译：碳纳米管;聚乙烯;分子动力学;相互作用能;

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