Molecular Dynamics Simulation of Single-Walled Carbon Nanotube – PMMA Interaction

Abstract:

Mechanical performance of nanocomposites is strongly dependent on the interaction properties between the matrix and the reinforcement. Therefore, the aim of this work is to investigate the carbon nanotube – polymer interaction in nanocomposites. With the ever-increasing power of computers, and enormous advantage of parallel computing techniques, molecular dynamics is the favourite technique to simulate various atomic and molecular systems for this application. In order to simulate nanocomposites using molecular dynamics techniques, a stepwise approach was followed. First, a single-walled carbon nanotube was modelled as the reinforcing material. The validity of the model was examined by applying simple tension boundary conditions and comparing the results with the literature. Next, PMMA chains, with different geometries and molecular weights, were modelled employing the chemical potentials extracted from the literature. The last step included the modelling of the nanotubes surrounded by the matrix material and the investigation of the energy minimization for the system. Based on the results, the non-covalent interaction energy between a single-walled carbon nanotube and the PMMA matrix was obtained.

• Periodical: Journal of Nano Research (Volumes 18-19)
• Pages: 117-128
• DOI: https://doi.org/10.4028/www.scientific.net/JNanoR.18-19.117
• Online since: July 2012
• Authors: Meysam Rahmat, Pascal Hubert
• Keywords: Carbon Nanotube (CN), Interfacial Properties, Molecular Dynamic (MD), Nanocomposite, PMMA

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