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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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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thermophysical properties
Coulomb interactions
polyimides
Polyimides
glass transition temperature
Molecular dynamics
Polymers
Thermodynamic properties
thermodynamic properties
electrostatics
molecular dynamics
Sulfones
sulfones
Computer simulation
polymers
Thermoplastics
simulation
Physical properties
monomers
physical properties

Cite this

Falkovich, S.G. ; Lyulin, S.V. ; Nazarychev, V.M. ; Larin, S.V. ; Gurtovenko, A.A. ; Lukasheva, N.V. ; Lyulin, A.V. / Influence of the electrostatic interactions on the thermophysical properties of polyimides: molecular-dynamics simulations. In: Journal of Polymer Science, Part B: Polymer Physics. 2014 ; Vol. 52, No. 9. pp. 640-646.
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Influence of the electrostatic interactions on the thermophysical properties of polyimides: molecular-dynamics simulations. / Falkovich, S.G.; Lyulin, S.V.; Nazarychev, V.M.; Larin, S.V.; Gurtovenko, A.A.; Lukasheva, N.V.; Lyulin, A.V.

In: Journal of Polymer Science, Part B: Polymer Physics, Vol. 52, No. 9, 2014, p. 640-646.

Research output: Contribution to journalArticleAcademicpeer-review

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AU - Gurtovenko, A.A.

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AB - 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

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