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Molecular dynamics simulation on the interaction between single-walled carbon nanotubes and binaphthyl core-based chiral phenylene dendrimers

Published online by Cambridge University Press:  09 September 2014

Zunli Mo ,
Xiaobo Zhu ,
Guorui Wang ,
Weiwei Han  and
Ruibin Guo
Zunli Mo*
Affiliation:
Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China, Lanzhou 730070, China; Key Laboratory of Polymer Materials of Gansu Province; and College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China
Xiaobo Zhu
Affiliation:
Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China, Lanzhou 730070, China; Key Laboratory of Polymer Materials of Gansu Province; and College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China
Guorui Wang
Affiliation:
Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China, Lanzhou 730070, China; Key Laboratory of Polymer Materials of Gansu Province; and College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China
Weiwei Han
Affiliation:
Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China, Lanzhou 730070, China; Key Laboratory of Polymer Materials of Gansu Province; and College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China
Ruibin Guo
Affiliation:
Key Laboratory of Eco-Environment-Related Polymer Materials, Ministry of Education of China, Lanzhou 730070, China; Key Laboratory of Polymer Materials of Gansu Province; and College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

Single-walled carbon nanotubes (SWCNTs), which have a unique electronic structure, nanoscale diameter, high curvature, and extra-large surface area, are ideal for making a new class of nanocomposites. In this study, under the condensed phase optimized molecular potentials for atomistic simulation studies force field, classical molecular dynamics simulation is used to study the molecular interactions between SWCNTs and the molecules of binaphthyl core-based chiral phenylene dendrimers (G0–G2). The simulation results revealed that both G2 and G1 molecules have obvious attractive interactions with SWCNTs, and theoretically demonstrated the possibility of noncovalent functionalization of SWCNTs with chiral dendrimers. The influence of temperature on composites was also studied, and the results indicate that the interaction decreases strongly for SWCNTs@G1 and SWCNTs@G2 with increasing temperature. The possibility during real-world composite processing would create the desired structure bridges between nanotubes and chiral dendrimers, which can be used to produce nanocomposites such as highly sensitive as well as enantioselective fluorescent sensors.

Keywords

molecular dynamics simulationSWCNTsdendrimerschiral molecule
Type
Articles
Information
Journal of Materials Research , Volume 29 , Issue 18 , 28 September 2014 , pp. 2156 - 2161
Copyright
Copyright © Materials Research Society 2014 

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