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A Molecular Dynamics Study on Self-Assembly of Single-Walled Carbon Nanotubes: From Molecular Morphology and Binding Energy
Zhang, Jianwei1,2,3; Cui, Jianlei1,2,4,5; Cheng, Yang1,2; Wang, Wenjun1,3; He, Xiaoqiao6; Mei, Xuesong1,3
作者部门瞬态光学研究室
发表期刊ADVANCED MATERIALS INTERFACES
ISSN2196-7350
产权排序1
摘要

Molecular dynamics simulations are used to reveal the adsorption behavior of modified single-walled carbon nanotubes (M-SWNTs) on the functionalized surfaces (F-surfaces) bound to a silicon dioxide substrate, in order to illustrate the mechanism of patterned self-assembly of SWNTs on the atomic scale. Noncovalent modification strategy with surfactants is adopted to investigate the structural transition of the surfactant on SWNTs in aqueous solution. Core/shell hybrid structures are formed ultimately by the surfactant scrolling onto SWNTs periphery. Two different kinds of silanes are used to control the wettability of the F-surfaces from hydrophobic to hydrophilic. An excluded-volume constraints algorithm is employed to calculate the global energy minimum to rationalize the driving force controlling the behavior evolution. The mechanisms for self-assembly are illustrated in two segments in detail that the electrostatic attraction starts the self-assembly program on the hydrophilic surface, while van der Waals interaction plays an important role in the behavior of nonassembly to the hydrophobic surface. The results are not only helpful to understand many phenomena in the self-assembly process on the atomic scale but also will provide meaningful guidance in fabrication of SWNTs patterns to keep fidelity.

关键词behavior evolution molecular dynamics simulation noncovalent modification self-assembly single-walled carbon nanotubes
DOI10.1002/admi.201900983
收录类别SCI
语种英语
WOS记录号WOS:000484729300001
出版者WILEY
引用统计
被引频次:20[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.opt.ac.cn/handle/181661/31835
专题瞬态光学研究室
通讯作者Cui, Jianlei
作者单位1.Xi An Jiao Tong Univ, State Key Lab Mfg Syst Engn, Xian 710049, Shaanxi, Peoples R China
2.Zhejiang Univ, State Key Lab Fluid Power & Mechatron Syst, Hangzhou 310027, Zhejiang, Peoples R China
3.Xi An Jiao Tong Univ, Shaanxi Key Lab Intelligent Robots, Xian 710049, Shaanxi, Peoples R China
4.Shanghai Jiao Tong Univ, State Key Lab Mech Syst & Vibrat, Shanghai 200240, Peoples R China
5.Chinese Acad Sci, Xian Inst Opt & Precis Mech, State Key Lab Transient Optic & Photon, Xian 710119, Shaanxi, Peoples R China
6.City Univ Hong Kong, Dept Architecture & Civil Engn, Kowloon, Tat Chee Ave, Hong Kong, Peoples R China
推荐引用方式
GB/T 7714
Zhang, Jianwei,Cui, Jianlei,Cheng, Yang,et al. A Molecular Dynamics Study on Self-Assembly of Single-Walled Carbon Nanotubes: From Molecular Morphology and Binding Energy[J]. ADVANCED MATERIALS INTERFACES.
APA Zhang, Jianwei,Cui, Jianlei,Cheng, Yang,Wang, Wenjun,He, Xiaoqiao,&Mei, Xuesong.
MLA Zhang, Jianwei,et al."A Molecular Dynamics Study on Self-Assembly of Single-Walled Carbon Nanotubes: From Molecular Morphology and Binding Energy".ADVANCED MATERIALS INTERFACES
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