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The effects of the van der Waals potential energy on the Young’s modulus of a polymer: comparison between molecular dynamics simulation and experiment

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Abstract

Molecular dynamics simulation were employed to investigate the effect of changing the potential energies describing primary and secondary bonds on the Young’s modulus of a polymer. The energies were changed by arbitrarily modifying the parameters of the potential energy model function. The parameters influence the structure of the polymer and its global energy, eventually causing changes to the Young’s modulus. The van der Waals energy describing secondary bonds gives the most significant contribution to the changes. Increasing the energy increases the density and Young’s modulus. The trends are in agreement with experimental data.

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Authors and Affiliations

  1. Department of Mechanical and Industrial Engineering, Norwegian University of Science and Technology (NTNU), Trondheim, Norway

    Iwan H Sahputra & Andreas Echtermeyer

  2. Industrial Engineering Department, Petra Christian University, Surabaya, Indonesia

    Iwan H Sahputra

Authors
  1. Iwan H Sahputra
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  2. Andreas Echtermeyer
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Correspondence to Iwan H Sahputra.

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Sahputra, I.H., Echtermeyer, A. The effects of the van der Waals potential energy on the Young’s modulus of a polymer: comparison between molecular dynamics simulation and experiment. J Polym Res 28, 47 (2021). https://doi.org/10.1007/s10965-021-02413-4

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  • DOI: https://doi.org/10.1007/s10965-021-02413-4

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