Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field

E Zaminpayma and K Mirabbaszadeh, COMPUTATIONAL MATERIALS SCIENCE, 58, 7-11 (2012).

DOI: 10.1016/j.commatsci.2012.01.023

Mixtures of Single-Walled Carbon Nanotubes (SWNTs) and polymers play an important role in practical applications such as ultrastrong lightweight materials and organic solar cells. In present work, we studied the interaction between SWNTs and polymers including poly(3-hexythiophene) (P3HT), Poly(2-methoxy-5-(3-7-dimethyloctyloxy)-1,4-phenylenevinylene) (MDMO-PPV), and Poly(2ethylhexyl)oxymethoxy-1,4- phenylene-1,2-ethenediyl (MEH-PPV) by molecular dynamics (MD) simulation. For the first time, we use molecular dynamics simulation based on a reactive force field (ReaxFF) to study the interaction between polymers and SWNTs. Interaction energy between polymers and SWNTs was calculated. Morphology of polymers adsorbed to the surface of SWNTs was investigated by the radius of gyration (R-g). Influence of temperature, SWNT radius, and chirality on interfacial adhesion of SWNT- polymer and R-g of the polymers were studied. Our results showed that the strongest interaction between the SWNTs and these polymers was observed first for P3HT, then MDMO-PPV, and finally MEH-PPV. We found that the interaction energy is influenced by the specific monomer structure of the polymers, SWNT radius, and chirality, but the influence of temperature is very weak. The temperature, radius, and chirality have not any important effect on the radius of gyration. (C) 2012 Elsevier B.V. All rights reserved.

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