Molecular dynamics simulations research on the effects of POSS on mechanical properties of polyethylene

Jun Li; Yi Sun; Fanlin Zeng

doi:10.1117/12.840600

20 October 2009 Molecular dynamics simulations research on the effects of POSS on mechanical properties of polyethylene

Jun Li, Yi Sun, Fanlin Zeng

Proceedings Volume 7493, Second International Conference on Smart Materials and Nanotechnology in Engineering; 74936W (2009) https://doi.org/10.1117/12.840600
Event: Second International Conference on Smart Materials and Nanotechnology in Engineering, 2009, Weihai, China

Abstract

The influence of the polyhedral oligomeric silsesquioxane (POSS) as pendant groups on polymer backbone has been drawn the attentions of the science field. In this paper, we investigate the mechanical properties of two kinds of polymers, polyethylene (PE) and PE-POSS, to elaborate the reinforcement mechanism by using molecular dynamics simulations. First, the atomistic models of PE and PE-POSS are built. Then the elastic constants are calculated via the stress and strain fluctuation method after the initial structure optimization. All the simulations are carried out at the temperature range 200-500K and 1 atmosphere under NPT ensemble (constant particle number, pressure and temperature). The volume-temperature (V-T) curves show that the melt temperatures of PE and PE-POSS are almost the same. It indicates that the POSS units have no effect on the melt temperature. However, below the melted temperature, the mechanical properties are reinforced by POSS units obviously. Based on the analysis of the potential energy, it is concluded that the variation of the carbon-carbon bond energy and the Coulomb energy introduced by the POSS units is the chief source to explain the enhancement of the mechanical properties of PE-POSS.

Citation Download Citation

Jun Li, Yi Sun, and Fanlin Zeng "Molecular dynamics simulations research on the effects of POSS on mechanical properties of polyethylene", Proc. SPIE 7493, Second International Conference on Smart Materials and Nanotechnology in Engineering, 74936W (20 October 2009); https://doi.org/10.1117/12.840600

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KEYWORDS

Polymers

Chemical species

Carbon

Computer simulations

Matrices

Temperature metrology

Hydrogen

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