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A Molecular Dynamics Simulation Study of the Mechanical Properties of Carbon-Nanotube Reinforced Polystyrene Composite

A Molecular Dynamics Simulation Study of the Mechanical Properties of Carbon-Nanotube Reinforced Polystyrene Composite

Nabila Tahreen, K. M. Masud
Copyright: © 2013 |Volume: 3 |Issue: 1 |Pages: 13
ISSN: 2156-1680|EISSN: 2156-1672|EISBN13: 9781466630888|DOI: 10.4018/ijmmme.2013010103
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MLA

Tahreen, Nabila, and K. M. Masud. "A Molecular Dynamics Simulation Study of the Mechanical Properties of Carbon-Nanotube Reinforced Polystyrene Composite." IJMMME vol.3, no.1 2013: pp.39-51. http://doi.org/10.4018/ijmmme.2013010103

APA

Tahreen, N. & Masud, K. M. (2013). A Molecular Dynamics Simulation Study of the Mechanical Properties of Carbon-Nanotube Reinforced Polystyrene Composite. International Journal of Manufacturing, Materials, and Mechanical Engineering (IJMMME), 3(1), 39-51. http://doi.org/10.4018/ijmmme.2013010103

Chicago

Tahreen, Nabila, and K. M. Masud. "A Molecular Dynamics Simulation Study of the Mechanical Properties of Carbon-Nanotube Reinforced Polystyrene Composite," International Journal of Manufacturing, Materials, and Mechanical Engineering (IJMMME) 3, no.1: 39-51. http://doi.org/10.4018/ijmmme.2013010103

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Abstract

In recent years, polymer/carbon nanotube composites have attracted increased attention because the polymer properties have significantly improved. In this paper, a single walled carbon nanotube (SWCNT) is used to reinforce polystyrene matrix. Molecular dynamics (MD) simulations are used to study two periodic systems - a long CNT-reinforced polystyrene composite and amorphous polystyrene matrix itself. The axial and transverse elastic moduli of the amorphous polystyrene matrix and nanocomposites are evaluated using constant-strain energy minimization method. The results from MD simulations are compared with corresponding rule-of-mixture predictions. The simulation results show that CNTs significantly improve the stiffness of polystyrene/CNT composite, especially in the longitudinal direction of the nanotube. Polystyrene posses a strong attractive interaction with the surface of the SWCNT and therefore play an important role in providing effective adhesion. The conventional rule-of-mixture predicts a smaller value than MD simulation where there are strong interfacial interactions. Here the authors report a study on the interfacial characteristics of a CNT-PS composite system through MD simulations and continuum mechanics.

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