Understanding interactions between poly(styrene‐co‐sodium styrene sulfonate) and single‐walled carbon nanotubes,Journal of Polymer Science

当前位置： X-MOL 学术 › J. Polym. Sci. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Understanding interactions between poly(styrene‐co‐sodium styrene sulfonate) and single‐walled carbon nanotubes
Journal of Polymer Science ( IF 3.9 ) Pub Date : 2020-12-28 , DOI: 10.1002/pol.20200557
Lujuan Li ₁ , Qianqian Cao ₁ , Hao Liu ₁ , Xin Qiao ₂ , Zhiqing Gu ₁ , Ying Yu ₁ , Chuncheng Zuo ₁

Affiliation

Understanding formation mechanisms of hybrids of carbon nanotubes (CNTs) wrapped by polymers and their interactions is critical in modifying solubility of CNTs in aqueous solution and developing new nanotube‐based polymer materials. In the present work, we investigate the structural details of poly(styrene‐co‐sodium styrene sulfonate) (PSS) wrapping around the CNT and the interactions between the PSS chain and the CNT using molecular dynamics (MD) simulations. The fraction of sulfonated groups significantly influences the wrapping conformations of the PSS chain. Due to limited time scale in the MD simulations, two different initial conformations of the chains are introduced to explore the effect of the initial state on the wrapping behavior. When the chains initially wrap around the CNT in a perfect helix manner, more compact pseudo‐helical conformations are obtained. For initial straight line arrangement of the chain monomers, the chains adopt looser wrapping conformations. The free‐energy analysis and binding interaction of the PSS chain on the CNT surface take a glance on the relationship between the conformational transition of the chain and the energy evolution.

中文翻译：

了解聚（苯乙烯-共-苯乙烯磺酸钠）与单壁碳纳米管之间的相互作用

了解被聚合物包裹的碳纳米管（CNT）杂化物的形成机理及其相互作用对于修改CNT在水溶液中的溶解度和开发新的基于纳米管的聚合物材料至关重要。在目前的工作中，我们研究了聚苯乙烯共聚物的结构细节。-苯乙烯磺酸钠（PSS）包裹在CNT周围，以及使用分子动力学（MD）模拟的PSS链与CNT之间的相互作用。磺化基团的比例显着影响PSS链的包裹构象。由于在MD模拟中时间尺度有限，因此引入了两种不同的链初始构象，以探索初始状态对包裹行为的影响。当链最初以完美的螺旋方式缠绕在CNT上时，可以获得更紧密的假螺旋构象。对于链单体的初始直线排列，链采用较宽松的包裹构型。

更新日期：2021-01-15

点击分享查看原文

点击收藏

阅读更多本刊最新论文