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Monte Carlo simulation of the structure of mono- and bidisperse polyethylene nanocomposites

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Abstract

The structure of bidisperse polyethylene (PE) nanocomposite mixtures of 50:50 (by mole) of long and short chains of C160H322/C80H162 and C160H322/C40H82 filled with spherical nanoparticles were investigated by a coarse-grained, on lattice Monte Carlo method using rotational isomeric state theory for short-range and Lennard-Jones for long-range energetic interactions. Simulations were performed to evaluate the effect of wall-to-wall distance between fillers (D), polymer-filler interaction (w) and polydispersity (number of short chains in the mixture) on the behavior of the long PE chains. The results indicate that long chain conformation statistics remain Gaussian regardless of the effects of confinement, interaction strength and polydispersity. The various long PE subchain structures (bridges, dangling ends, trains, and loops) are influenced strongly by confinement whereas monomer-filler interaction and polydispersity did not have any impact. In addition, the average number of subchain segments per filler in bidisperse PE nanocomposites decreased by about 50% compared to the nanocomposite system with monodisperse PE chains. The presence of short PE chains in the polymer matrix leads to a reduction of the repeat unit density of long PE chains at the interface suggesting that the interface is preferentially populated by short chains.

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Authors and Affiliations

  1. Laboratory of Computational and Applied Polymer Science, School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima, 30000, Thailand

    Adisak Takhulee & Visit Vao-soongnern

  2. Department of Materials Science and Engineering Rensselaer Polytechnic Institute, Troy, NY, 12180, USA

    Rahmi Ozisik

Authors
  1. Adisak Takhulee
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  2. Rahmi Ozisik
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  3. Visit Vao-soongnern
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Corresponding author

Correspondence to Visit Vao-soongnern.

Additional information

This work was financially supported by the Commission on Higher Education under the program Strategic Scholarships for Frontier Research Network for the Ph.D. Program. All of this work was done at Suranaree University of Technology (SUT), Thailand. AT and VV would like to thank SUT-HPCC (SUT High Performance Computer Cluster) for computational resources. RO would like to thank support provided by the National Science Foundation (Nos. 1200270 and 1003574). AT, RO and VV have contributed to this work as 50%, 20% and 30%, respectively.

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Takhulee, A., Ozisik, R. & Vao-soongnern, V. Monte Carlo simulation of the structure of mono- and bidisperse polyethylene nanocomposites. Chin J Polym Sci 33, 275–283 (2015). https://doi.org/10.1007/s10118-015-1578-2

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  • DOI: https://doi.org/10.1007/s10118-015-1578-2

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