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

S.G. Falkovich, S.V. Lyulin, V.M. Nazarychev, S.V. Larin, A.A. Gurtovenko, N.V. Lukasheva, A.V. Lyulin

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24 Citations (Scopus)
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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
Original languageEnglish
Pages (from-to)640-646
JournalJournal of Polymer Science, Part B: Polymer Physics
Volume52
Issue number9
DOIs
Publication statusPublished - 2014

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