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 |
ISSN | 2196-7350 |
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 |
DOI | 10.1002/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 | |
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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文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
A Molecular Dynamics(2767KB) | 期刊论文 | 作者接受稿 | 限制开放 | CC BY-NC-SA | 请求全文 |
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