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Issue 2, 2017
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Influence of specific intermolecular interactions on the thermal and dielectric properties of bulk polymers: atomistic molecular dynamics simulations of Nylon 6

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Abstract

Specific intermolecular interactions, in particular H-bonding, have a strong influence on the structural, thermal and relaxation characteristics of polymers. We report here the results of molecular dynamics simulations of Nylon 6 which provides an excellent example for the investigation of such an influence. To demonstrate the effect of proper accounting for H-bonding on bulk polymer properties, the AMBER99sb force field is used with two different parametrization approaches leading to two different sets of partial atomic charges. The simulations allowed the study of the thermal and dielectric properties in a wide range of temperatures and cooling rates. The feasibility of the use of the three methods for the estimation of the glass transition temperature not only from the temperature dependence of structural characteristics such as density, but also by using the electrostatic energy and dielectric constant is demonstrated. The values of glass transition temperatures obtained at different cooling rates are practically the same for the three methods. By proper accounting for partial charges in the simulations, a reasonable agreement between the results of our simulations and experimental data for the density, thermal expansion coefficient, static dielectric constant and activation energy of γ and β relaxations is obtained demonstrating the validity of the modeling approach reported.

Graphical abstract: Influence of specific intermolecular interactions on the thermal and dielectric properties of bulk polymers: atomistic molecular dynamics simulations of Nylon 6

  • This article is part of the themed collection: Polymers
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Publication details

The article was received on 23 Sep 2016, accepted on 21 Nov 2016 and first published on 21 Nov 2016


Article type: Paper
DOI: 10.1039/C6SM02169G
Soft Matter, 2017,13, 474-485
  • Open access: Creative Commons BY-NC license
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    Influence of specific intermolecular interactions on the thermal and dielectric properties of bulk polymers: atomistic molecular dynamics simulations of Nylon 6

    N. V. Lukasheva, D. A. Tolmachev, V. M. Nazarychev, J. M. Kenny and S. V. Lyulin, Soft Matter, 2017, 13, 474
    DOI: 10.1039/C6SM02169G

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