Molecular mechanics simulation on the deformation behaviors and the mechanical properties of nano composite of polyethylene and POSS

Enlai Hu; Yi Sun; Fanlin Zeng

doi:10.1117/12.840361

20 October 2009 Molecular mechanics simulation on the deformation behaviors and the mechanical properties of nano composite of polyethylene and POSS

Enlai Hu, Yi Sun, Fanlin Zeng

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Proceedings Volume 7493, Second International Conference on Smart Materials and Nanotechnology in Engineering; 74935F (2009) https://doi.org/10.1117/12.840361
Event: Second International Conference on Smart Materials and Nanotechnology in Engineering, 2009, Weihai, China

Abstract

The influence of polyhedral oligomeric silsesquioxane (POSS) on nano-hybrid materials has caused widespread attentions. In the current work, we investigate the deformation behaviors and the mechanical properties of the two kinds of polymers, polyethylene (PE) and PE copolymerized with vinyl-POSS (POSS-PE) by using molecular mechanics simulations. First, the nano scale atomistic models of the PE and POSS-PE incorporated with 25 wt% vinyl-POSS are built. With the aids of the COMPASS force field, the mechanical behaviors of the two kinds of polymers under different tensile strains are then simulated and the stress-strain curves are obtained. From the curve, the stresses and strains of PE keep approximately linear before the yield point. The corresponding tensile modulus is in good agreement with the experimental data. In addition, the simulation results show that the localized necking deformation appears during the yield process. It is believed that the slippage between the adjacent molecule chains is the chief source of such localized deformation. However, the necking phenomenon is not found in POSS-PE nano-composite. It seems that the POSS cages prevent the macromolecule chains from wide-spread slipping. The deformation is restrained locally around POSS monomers, thus leading to the formation of micro voids. We finally analyze the mechanical properties of the two kinds of polymers. The elastic modulus and tensile strength of POSS-PE have been remarkably improved. This work is significant to understand the reinforcement mechanism of POSS and provides important referential message to the applications of POSS.

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Enlai Hu, Yi Sun, and Fanlin Zeng "Molecular mechanics simulation on the deformation behaviors and the mechanical properties of nano composite of polyethylene and POSS", Proc. SPIE 7493, Second International Conference on Smart Materials and Nanotechnology in Engineering, 74935F (20 October 2009); https://doi.org/10.1117/12.840361

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KEYWORDS

Polymers

Chemical species

Composites

Mechanics

Molecules

Macromolecules

Nanocomposites

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