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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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References

REFERENCES

Lu, X. and Chen, Z-F.: Curved pi-conjugation and the related chemistry of small fullerenes (smaller than C60) and single-wall carbon nanotubes. Chem. Rev. 105, 3643 (2005).CrossRefGoogle Scholar
Ajayan, P.M.: Nanotubes from carbon. Chem. Rev. 99, 1787 (1999).CrossRefGoogle ScholarPubMed
Qi, X-S., Xu, J-L., Zhong, W., Au, C-T., and Du, Y-W.: Controllable synthesis, characterization, and magnetic properties of magnetic nanoparticles encapsulated in carbon nanocages and carbon nanotubes. Diamond Relat. Mater. 45, 12 (2014).CrossRefGoogle Scholar
Krishnamoorti, R. and Vaia, R.A.: Polymer Nanocomposites: Synthesis, Characterization, and Modeling (American Chemical Society, Washington DC, 2001); pp. 7–14.CrossRefGoogle Scholar
Xue, C., Wang, X., Zhu, W-Y., Han, Q., Zhu, C-H., Hong, J-L., Zhou, X-M., and Jiang, H-J.: Electrochemical serotonin sensing interface based on double-layered membrane of reduced graphene oxide/polyaniline nanocomposites and molecularly imprinted polymers embedded with gold nanoparticles. Sens. Actuators, B 196, 57 (2014).CrossRefGoogle Scholar
Shokuhfar, A., Zare-Shahabadi, A., Atai, A.A., Ebrahimi-Nejad, S., and Termeh, M.: Predictive modeling of creep in polymer/layered silicate nanocomposites. Polym. Test. 31(2), 345 (2012).CrossRefGoogle Scholar
Zeng, Q-H., Yu, A-B., Lu, G-Q., and Paul, D.R.: Clay-based polymer nanocomposites: Research and commercial development. J. Nanosci. Nanotechnol. 5, 1574 (2005).CrossRefGoogle ScholarPubMed
Tjong, S.C.: Structural and mechanical properties of polymer nanocomposites. Mater. Sci. Eng., R 53, 73 (2006).CrossRefGoogle Scholar
Okada, A. and Usuki, A.: Twenty years of polymer-clay nanocomposites. Macromol. Mater. Eng. 291, 1449 (2006).CrossRefGoogle Scholar
Wang, M., Jakubka, F., Gannott, F., Schweiger, M., and Zaumseil, J.: Generalized enhancement of charge injection in bottom contact/top gate polymer field-effect transistors with single-walled carbon nanotubes. Org. Electron. 15(3), 809 (2014).CrossRefGoogle Scholar
Sitharaman, B., Shi, X., Walboomers, X.F., Liao, H., Cuijpers, V., Wilson, L.J., Mikos, A.G., and Jansen, J.A.: In vivo biocompatibility of ultra-short single-walled carbon nanotube/biodegradable polymer nanocomposites for bone tissue engineering. Bone 43(2), 362 (2008).CrossRefGoogle ScholarPubMed
Wagner, H.D.: Nanotube–polymer adhesion: A mechanics approach. Chem. Phys. Lett. 361, 57 (2002).CrossRefGoogle Scholar
Mao, Z., Garg, A., and Sinnott, S.B.: Molecular dynamics simulations of the filling and decorating of carbon nanotubules. Nanotechnology 10, 273 (1999).CrossRefGoogle Scholar
Tang, B-Z. and Xu, H.: Preparation, alignment, and optical properties of soluble polyphenylacetylene-wrapped carbon nanotubes. Macromolecules 32, 2569 (1999).CrossRefGoogle Scholar
Liao, K. and Li, S.: Interfacial characteristics of carbon nanotube-polystyrene composite system. Appl. Phys. Lett. 79, 4225 (2001).CrossRefGoogle Scholar
O’Connell, M.J., Boul, P., Ericson, L.M., Huffman, C., Wang, Y.H., Haroz, E., Kuper, C., Tour, J., Ausman, K.D., and Smalley, R.E.: Reversible water-solubilization of single-walled carbon nanotubes by polymer wrapping. Chem. Phys. Lett. 342, 265 (2001).CrossRefGoogle Scholar
Steuerman, D.W., Star, A., Narizzano, R., Choi, H., Ries, R.S., Nicolini, C., Stoddart, J.F., and Heath, J.R.: Interactions between conjugated polymers and single-walled carbon nanotubes. J. Phys. Chem. B 106, 3124 (2002).CrossRefGoogle Scholar
Chen, R.J., Zhang, Y., Wang, D., and Dai, H.: Noncovalent sidewall functionalization of single-walled carbon nanotubes for protein immobilization. J. Am. Chem. Soc. 123, 3838 (2001).CrossRefGoogle ScholarPubMed
Kymakis, E. and Amaratunga, G.A.J.: Single-wall carbon nanotube/conjugated polymer photovoltaic devices. Appl. Phys. Lett. 80(1), 112 (2002).CrossRefGoogle Scholar
Kreiter, R., Kleij, A.W., Gebbink, R.J.M., and van Koten, G.: Dendritic catalysts. Top. Curr. Chem. 217, 163 (2001).CrossRefGoogle Scholar
Astruc, D. and Chardac, F.: Dendritic catalysts and dendrimers in catalysis. Chem. Rev. 101, 2991 (2001).CrossRefGoogle ScholarPubMed
Guo, R-B., Han, W-W., Mo, Z-L., Li, L., and Feng, C.: Molecular dynamics study on the microstructure of dendrimers/graphite composites. J. Mater. Res. 27(8), 1124 (2012).CrossRefGoogle Scholar
Bustos, E., García, J.E., Bandala, Y., Godínez, L.A., and Juaristi, E.: Enantioselective recognition of alanine in solution with modified gold electrodes using chiral PAMAM dendrimers G4.0. Talanta 78(4–5), 1352 (2009).CrossRefGoogle ScholarPubMed
Hu, Q-S., Pugh, V., Sabat, M., and Pu, L.: Structurally rigid and optically active dendrimers. J. Org. Chem. 64(20), 7528 (1999).CrossRefGoogle Scholar
Pugh, V.J., Hu, Q-S., and Pu, L.: The first dendrimer-based enantioselective fluorescent sensor for the recognition of chiral amino alcohols. Angew. Chem. Int. Ed. 39(20), 3638 (2000).3.0.CO;2-G>CrossRefGoogle ScholarPubMed
Pu, L.: Synthesis and study of binaphthyl-based chiral dendrimers. J. Photochem. Photobiol., A 155, 47 (2003).CrossRefGoogle Scholar
Canetta, E. and Maino, G.: Molecular dynamic analysis of the structure of dendrimers. Nucl. Instrum. Methods Phys. Res., Sect. B 213, 71 (2004).CrossRefGoogle Scholar
Grujicic, M., Cao, G., and Roy, W.N.: Atomistic modeling of solubilization of carbon nanotubes by non-covalent functionalization with poly(p-phenylenevinylene-co-2,5-dioctoxy-m-phenylenevinylene). Appl. Surf. Sci. 227, 349 (2004).CrossRefGoogle Scholar
Sun, H.: COMPASS: An ab initio force-field optimized for condensed-phase applications-overview with details on alkane and benzene compounds. J. Phys. Chem. B 102(38), 7338 (1998).CrossRefGoogle Scholar
Sun, H., Ren, P., and Fried, J.R.: The COMPASS force field: Parameterization and validation for phosphazenes. Comput. Theor. Polym. Sci. 8, 229 (1998).CrossRefGoogle Scholar
Al-Haik, M., Hussaini, M.Y., and Garmestani, H.: Adhesion energy in carbon nanotube-polyethylene composite: Effect of chirality. J. Appl. Phys. 97(7), 074306 (2005).CrossRefGoogle Scholar
Gou, J., Wang, B., Liang, Z-Y., and Zhang, C.: Computational and experimental study of interfacial bonding of single-walled nanotube reinforced composites. Comput. Mater. Sci. 31(3–4), 225 (2004).CrossRefGoogle Scholar
Gou, J., Liang, Z-Y., Zhang, C., and Wang, B.: Computational analysis of effect of single-walled carbon nanotube rope on molecular interaction and load transfer of nanocomposites. Composites, Part B 36(6–7), 524 (2005).CrossRefGoogle Scholar