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首页> 外文期刊>Advanced Functional Materials >Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration
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Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration

机译：聚丙烯腈与碳纳米管在溶液中的相互作用：构象和结合​​随溶剂，温度和浓度的变化

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摘要

Polyacrylonitrile (PAN) is among the most promising precursor polymers to produce strong and lightweight carbon fiber. Conformations in solution and the extent of binding to carbon nanotubes (CNTs) are critical during gel spinning and for alignment of graphitic layers upon carbonization. Here, quantitative insights into these processes are reported using molecular dynamics simulations at the atomic scale including virtual pi electrons and comparisons to experimental data. Common solvents for fiber spinning induce significant differences in PAN conformation in dilute solutions at 25 degrees C with persistence lengths between 0.5 and 2 nm. Variations in conformation become smaller at 75 degrees C, in the presence of CNTs, and at higher PAN concentration. "Aging" of PAN conformations in dimethylformamide and dimethylsulfoxide at higher temperature is explained and a correlation between extended polymer conformations and increased binding to CNTs is identified in dilute solutions. PAN is overall barely attracted to CNTs under common solution conditions and enters significant surface contact only at higher concentration as solvent is physically removed. The impact of temperature is small, whereby binding increases at lower temperatures. The results provide guidance to control interactions of polymers with CNTs to induce distinct conformations and specific binding at the early stages of assembly.
机译：聚丙烯腈（PAN）是生产强而轻的碳纤维的最有前途的前体聚合物之一。溶液的形态以及与碳纳米管（CNT）的结合程度在凝胶纺丝过程中以及对于碳化后石墨层的排列至关重要。在这里，使用原子级的分子动力学模拟（包括虚拟π电子）以及与实验数据的比较，报告了对这些过程的定量见解。用于纤维纺丝的常用溶剂在25摄氏度，持续时间介于0.5到2 nm之间的稀溶液中引起PAN构象的显着差异。在存在CNT的情况下，在较高的PAN浓度下，构象变化在75摄氏度时变得更小。解释了在较高温度下二甲基甲酰胺和二甲基亚砜中PAN构象的“老化”现象，并在稀溶液中鉴定出扩展的聚合物构象与与CNTs的结合增加之间的相关性。在普通溶液条件下，PAN总体上几乎不被CNT吸引，并且仅在物理上除去溶剂时才以较高的浓度进入显着的表面接触。温度的影响很小，因此在较低温度下粘合力增加。该结果提供了指导，以控制聚合物与CNT的相互作用，从而在组装的早期阶段诱导不同的构象和特异性结合。

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