Fiber and Polymer Science Program/TECS, North Carolina State University, Raleigh, North Carolina 27695, USA.
J Phys Chem B. 2010 Apr 1;114(12):4122-9. doi: 10.1021/jp908001d.
The goal of this study is to explore the interface between single-walled carbon nanotubes (SWCNTs) and polymer chains with flexible backbones in vacuo via molecular dynamics (MD) simulations. These simulations investigate whether the polymers prefer to wrap the SWCNT, what the molecular details of that interface are, and how the interfacial interaction is affected by the chemical composition and structure of the polymer. The simulations indicate that polymers with flexible backbones tend to wrap around the SWCNT, although not in any distinct conformation; no helical conformations were observed. PAN with the cyano side group showed a preference for transversing the length of the SWCNT rather than wrapping around its diameter, and the cyano group prefers to align parallel to the SWCNT surface. Flexible backbone polymers with bulky and aromatic side groups such as PS and PMMA prefer intrachain coiling rather than wrapping the SWCNT. Moment of inertia plots as a function of time quantify the interplay between intrachain coiling and adsorption to the SWCNT surface.
本研究的目的是通过分子动力学（MD）模拟探索在真空中具有柔性骨架的单壁碳纳米管（SWCNT）与聚合物链之间的界面。这些模拟研究了聚合物是否倾向于包裹 SWCNT，该界面的分子细节是什么，以及聚合物的化学成分和结构如何影响界面相互作用。模拟表明，具有柔性骨架的聚合物倾向于包裹 SWCNT，尽管没有任何明显的构象；没有观察到螺旋构象。带有氰基侧基的 PAN 表现出优先横穿 SWCNT 的长度而不是围绕其直径的倾向，并且氰基基团倾向于与 SWCNT 表面平行排列。具有大体积和芳香侧基的柔性骨架聚合物，如 PS 和 PMMA，更喜欢链内卷曲而不是包裹 SWCNT。作为时间函数的转动惯量图量化了链内卷曲和吸附到 SWCNT 表面之间的相互作用。
