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Influence of the electrostatic interactions on thermophysical properties of polyimides: Molecular-dynamics simulations

Falkovich, Stanislav G. ; Lyulin, Sergey V. ; Nazarychev, Victor M. ; Larin, Sergey V. ; Gurtovenko, Andrey A. ; Lukasheva, Natalia V. ; Lyulin, Alexey V.

Journal of polymer science. Part B, Polymer physics, 2014-05, Vol.52 (9), p.640-646 [Periódico revisado por pares]

Hoboken, NJ: Blackwell Publishing Ltd

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  • Título:
    Influence of the electrostatic interactions on thermophysical properties of polyimides: Molecular-dynamics simulations
  • Autor: Falkovich, Stanislav G. ; Lyulin, Sergey V. ; Nazarychev, Victor M. ; Larin, Sergey V. ; Gurtovenko, Andrey A. ; Lukasheva, Natalia V. ; Lyulin, Alexey V.
  • Assuntos: computer modeling ; Computer simulation ; electrostatic interactions ; Electrostatics ; EXTEM ; Fragments ; glass transition ; Molecular dynamics ; Polyimide resins ; polyimides ; polyimides; simulations ; simulations ; structure-properties relations ; sulphone group ; Thermal properties ; Thermophysical properties ; Thermoplastic resins ; thermoplastics ; ULTEM
  • É parte de: Journal of polymer science. Part B, Polymer physics, 2014-05, Vol.52 (9), p.640-646
  • Notas: ArticleID:POLB23460
    ark:/67375/WNG-B04J632C-8
    istex:0CD6D57A1A5418FF8384288405226D815F401254
    Russian Ministry of Education and Science within State - No. 14.Z50.31.0002
    ObjectType-Article-2
    SourceType-Scholarly Journals-1
    ObjectType-Feature-1
    content type line 23
  • Descrição: ABSTRACT Revealing the way of how modification of the chemical structure of a polymer affects its macroscopic physical properties offers an opportunity to develop novel polymer materials with pre‐defined characteristics. To address this problem two thermoplastic polyimides, ULTEM™ and EXTEM™, were simulated with small difference in chemical structures of monomer units, namely, the phenyl ring in ULTEM™ was replaced by the diphenylsulphone group in EXTEM™. It is shown that such a small modification results in a drastic difference of the thermal properties: the glass transition temperature of EXTEM™ is higher than that of ULTEM™. Our molecular‐dynamics simulations clearly demonstrated that it is the electrostatic interactions that are responsible for the observed difference in thermal properties of ULTEM™ and EXTEM™: large partial charges of the sulphone group in the EXTEM™ lead to strong dipole–dipole intra‐ and intermolecular interactions and correspondingly to an elevated glass transition temperature. © 2014 Wiley Periodicals, Inc. J. Polym. Sci. Part B: Polym. Phys. 2014, 52, 640–646 Polyimides are popular as high‐performance materials because they are lighter metals having comparable toughness and thermal resistance. Even tiny modifications in the chemical structure can significantly influence the physical properties, but experimental data cannot yet predict the primary influences of modifications on the materials' properties. Here, two industrial thermoplastics that contain the same dianhydride fragments but different diamine fragments are computationally investigated. The difference in diamines leads to noticeable differences in the thermophysical properties.
  • Editor: Hoboken, NJ: Blackwell Publishing Ltd
  • Idioma: Inglês;Russo
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