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

Nabila Tahreen and K. M. Masud
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Nabila Tahreen: Department of Industrial and Production Engineering, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh
K. M. Masud: Department of Industrial and Production Engineering, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh

International Journal of Manufacturing, Materials, and Mechanical Engineering (IJMMME), 2013, vol. 3, issue 1, 39-51

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.

Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:igg:jmmme0:v:3:y:2013:i:1:p:39-51

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