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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Selective Interaction in a Polymer-Single-Wall Carbon Nanotube Composite
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Selective Interaction in a Polymer-Single-Wall Carbon Nanotube Composite

机译：聚合物-单壁碳纳米管复合材料中的选择性相互作用

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摘要

Purification and enhanced processability of carbon nanotubes have previously been achieved through interaction with a conjugated polymer. In particular, microscopy and Raman spectroscopy indicate a selective interaction between single-walled carbon nanotubes and a conjugated polymer. Until now, there has been no extensive theoretical investigation into the interaction between polymer and carbon nanotubes. An atomistic molecular dynamics computer simulation in conjunction with experimental evidence is used to elucidate the nature of the interaction. Computational time was reduced by representing carbon nanotubes as a force field. Our calculations indicate an extremely strong noncovalent binding energy. Furthermore, the correlation between the chirality of the nanotubes and mapping of the polymer onto the lattice is discussed.
机译：碳纳米管的纯化和增强的可加工性先前已经通过与共轭聚合物相互作用而实现。特别地，显微镜和拉曼光谱表明单壁碳纳米管和共轭聚合物之间的选择性相互作用。迄今为止，尚未对聚合物与碳纳米管之间的相互作用进行广泛的理论研究。结合实验证据的原子分子动力学计算机模拟用于阐明相互作用的性质。通过将碳纳米管表示为力场，减少了计算时间。我们的计算表明非常强的非共价结合能。此外，讨论了纳米管的手性与聚合物在晶格上的映射之间的相关性。

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