Review of recent studies on interactions between polymers and nanotubes using molecular dynamic simulation

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• 作者：S. Mahmood Fatemi ; Masumeh Foroutan
• 关键词：Molecular dynamic (MD) simulation ; Polymer ; Surfactant ; Carbon nanotube ; Boron nitride nanotube (BNNT) ; Functionalized nanotubes
• 刊名：Journal of the Iranian Chemical Society
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：14
• 期：2
• 页码：269-283
• 全文大小：
• 刊物主题：Analytical Chemistry; Inorganic Chemistry; Physical Chemistry; Biochemistry, general; Organic Chemistry;
• 出版者：Springer Berlin Heidelberg
• ISSN：1735-2428
• 卷排序：14

文摘

Nanotubes have extraordinary properties, which have attracted the attention of many researchers from diverse fields. The interaction between carbon nanotube (CNT) or boron nitride nanotube (BNNT) and polymer/copolymer/surfactant has shown potential improvement in properties and performance. This paper reviews the recent studies in this field obtained from molecular dynamics simulation calculations, focusing on the interaction energies between nanostructure and polymer, radial distribution function, diffusion and radius of gyration and some other physical chemistry properties. Recent studies show that the intermolecular interaction in mentioned systems is strongly influenced by the specific monomer structure of polymers. The high values of intermolecular interaction energy of such composites offer that an efficient load transfer exists at the interface between nanotube and polymer, which is of a key role in the composite reinforcement practical applications. Our study reviewed the possibility of wrapping CNT/BNNT/CNT bundles by polymers and also the effects of CNTs/CNT bundles’ length on the conformational behavior of polymer adsorbed on these nanostructures.