On the Interfacial Properties of Polymers/Functionalized Single-Walled Carbon Nanotubes

被引：8

作者：

Ansari, R. ^{[1
]}

Rouhi, S. ^{[2
]}

Ajori, S. ^{[1
]}

机构：

[1] Univ Guilan, Dept Mech Engn, POB 3756, Rasht, Iran

[2] Islamic Azad Univ, Young Researchers & Elite Club, Langroud Branch, Langroud, Guilan, Iran

来源：

BRAZILIAN JOURNAL OF PHYSICS | 2016年 / 46卷 / 03期

关键词：

Nanostructures; Polymers; Molecular dynamics; Adsorption; MOLECULAR-DYNAMICS SIMULATIONS; FORCE-FIELD; POLYMER COMPOSITES; OXIDATION; NONCOVALENT; ADSORPTION; DISPERSION; SURFACE; IMPACT; CHAINS;

D O I：

10.1007/s13538-016-0410-y

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Molecular dynamics (MD) simulations is used to study the adsorption of polyethylene (PE) and poly(ethylene oxide) (PEO) on the functionalized single-walled carbon nanotubes (SWCNTs). The effects of functionalization factor weight percent on the interaction energies of polymer chains with nanotubes are studied. Besides, the influences of different functionalization factors on the SWCNT/polymer interactions are investigated. It is shown that for both types of polymer chains, the largest interaction energies associates with the random O functionalized nanotubes. Besides, increasing temperature results in increasing the nanotube/polymer interaction energy. Considering the final shapes of adsorbed polymer chains on the SWCNTs, it is observed that the adsorbed conformations of PE chains are more contracted than those of PEO chains.

引用

页码：361 / 369

页数：9

共 50 条

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