Polymer Science Series A

, Volume 56, Issue 4, pp 558–567 | Cite as

Computer simulation of the heat-resistant polyimides ULTEM™ and EXTEM™ with the use of GROMOS53a6 and AMBER99 force fields

  • S. G. Fal’kovich
  • S. V. Larin
  • V. M. Nazarychev
  • I. V. Volgin
  • A. A. Gurtovenko
  • A. V. Lyulin
  • S. V. Lyulin
Theory and Simulation


An atomistic computer simulation was performed for the polyimides ULTEM™ and EXTEM™ via the molecular-dynamics method with the use of Gromos53a6 and Amber99 force fields. For parameterization of electrostatic interactions, the partial atomic charges were calculated through quantum-chemical methods. The temperature dependence of density and the thermal-expansion coefficients for the polyimides were obtained. The calculated density values of the polyimides at room temperature and their coefficients of thermal expansion in the glassy state are in agreement with available experimental data. It is shown that inclusion of electrostatic interactions is necessary for simulation of the thermophysical characteristics of the considered polyimides.


Electrostatic Interaction Force Field Polyimide Polymer Science Series Partial Charge 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Pleiades Publishing, Ltd. 2014

Authors and Affiliations

  • S. G. Fal’kovich
    • 1
  • S. V. Larin
    • 1
  • V. M. Nazarychev
    • 1
  • I. V. Volgin
    • 2
  • A. A. Gurtovenko
    • 1
    • 2
  • A. V. Lyulin
    • 3
  • S. V. Lyulin
    • 1
    • 2
  1. 1.Institute of Macromolecular CompoundsRussian Academy of SciencesSt. PetersburgRussia
  2. 2.St. Petersburg State UniversitySt. PetersburgRussia
  3. 3.Department of Applied PhysicsEindhoven University of TechnologyEindhovenNetherlands

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