碳纳米管
材料科学
聚合物
聚苯乙烯
色散(光学)
吸附
化学工程
腈
聚乙烯吡咯烷酮
纳米复合材料
分散剂
纳米技术
聚合物纳米复合材料
高分子化学
天然橡胶
碳纤维
表面能
聚合物吸附
复合材料
纳米管
位阻效应
布基纸
乙烯基聚合物
元动力学
车轮转动
化学物理
作者
Benedek A. Goldmann,Gang Hu,Peter J. Dowding,Philip J. Camp
标识
DOI:10.1021/acs.jpcc.5c05790
摘要
Molecular dynamics simulations with enhanced sampling methods (metadynamics) are used to probe the mechanism of vinyl polymer-assisted carbon nanotube (CNT) dispersion in N-methyl-2-pyrrolidone (NMP). The polymer dispersants studied are polyvinylpyrrolidone (PVP), hydrogenated nitrile butadiene rubber (HNBR), and polystyrene (PS). It is determined how variations in the nature of the polymer side groups affect their mode of adsorption onto the CNT surface and, consequently, their effectiveness in dispersing CNTs. This correlation is established by comparing the free energy as a function of the distance between two parallel CNTs with and without added polymer. It is found that the adsorption of the pyrrolidone rings in PVP onto the CNT surface and the partial adsorption of the small polar nitrile groups in HNBR each result in disordered polymer layers that penetrate far into the solvent, and the interactions of the dangling polymer parts ensure that these extended protrusions translate to improved steric stabilization as compared to PS. This study not only presents a comprehensive methodology for assessing the effectiveness of polymer-assisted CNT dispersion but also establishes universal design principles for polymers with optimized performance.
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