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IRTG / Soft Matter Science
Freiburger Materialforschungszentrum
Stefan-Meier-Str. 21
79104 Freiburg, Germany


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You are here: Home Events Dr. Sergey Liulin "Atomistically detailed simulations of polyimides"

Dr. Sergey Liulin "Atomistically detailed simulations of polyimides"

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Laboratory "Theory and Modeling of Polymer Systems", Institute of Macromolecular Compounds RAS, St.Petersburg, Russia

  • Seminar
When Feb 05, 2016
from 02:15 PM to 03:00 PM
Where Seminarraum A, FMF, Stefan-Meier-Str. 21, Freiburg
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Microsecond-scale atomistic molecular-dynamics simulations have been carried out to study relationship between properties (thermal, structural, dynamic and mechanic) of thermoplastic polyimides (PI) synthesized in the Institute of Macromolecular Compounds and their chemical structure.

Performed modelling has shown that electrostatic interactions (EI) should not be neglected in the simulations of physical properties of PIs with polar groups in chemical structure. The slow mixing of polymer coils during equilibration does not affect the total density of a polymer sample. In particular, this implies that reaching a constant value of the sample density cannot serve as an unambiguous criterion for the polymer sample equilibration as is often assumed in many simulation studies for polyimides.

In the case of crystallizable polyimides their reinforcing by carbon nanoparticles (as carbon nanotubes or graphene) may be accompanied by significant change of the interface structure and corresponding change of mechanical properties of polymer matrices.


invited by Dr. Alexander Semenov

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