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Molecular Dynamics Study of Interface Structure in Composites Comprising Surface-Modified SiO2 Nanoparticles and a Polyimide Matrix

  1. P. V. Komarov1,2,*,
  2. I. V. Mikhailov3,
  3. Y.-T. Chiu4,
  4. S.-M. Chen4,
  5. P. G. Khalatur5,6

Article first published online: 11 FEB 2013

DOI: 10.1002/mats.201200063

Issue

Macromolecular Theory and Simulations

Macromolecular Theory and Simulations

Volume 22, Issue 3, pages 187–197, March 2013

Additional Information

How to Cite

Komarov, P. V., Mikhailov, I. V., Chiu, Y.-T., Chen, S.-M. and Khalatur, P. G. (2013), Molecular Dynamics Study of Interface Structure in Composites Comprising Surface-Modified SiO2 Nanoparticles and a Polyimide Matrix. Macromol. Theory Simul., 22: 187–197. doi: 10.1002/mats.201200063

Author Information

  1. 1

    Department of Theoretical Physics, Tver State University, Sadovyj per. 35, Tver, 170002 Russia

  2. 2

    Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova st. 28, Moscow, 119991 Russia

  3. 3

    Department of Physical Chemistry, Tver State University, Sadovyj per. 35, Tver, 170002 Russia

  4. 4

    Material and Chemical Research Laboratory of Industrial Technology Research Institute, Chutung, Hsinchu 31040, Taiwan

  5. 5

    Department of Advanced Energy Related Nanomaterials, Ulm University, Ulm D-89069, Germany

  6. 6

    Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova st. 28, Moscow, 119991 Russia

*Department of Theoretical Physics, Tver State University, Sadovyj per. 35, Tver, 170002 Russia

Publication History

  1. Issue published online: 19 MAR 2013
  2. Article first published online: 11 FEB 2013
  3. Manuscript Revised: 7 DEC 2012
  4. Manuscript Received: 14 SEP 2012

Funded by

  • Russian Foundation for Basic Research

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Keywords:

  • interfaces;
  • molecular dynamics;
  • nanocomposites;
  • nanolayers;
  • surface brushes

Abstract

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The method of atomistic molecular dynamics simulations is used to investigate the static properties of the organic–inorganic interface in a polymer nanocomposite consisting of polyimide and silica nanoparticles with modified surface. Alkylsilane chains are used as the surface modifiers. The surface density and chains length of the modifier are the main parameters of the simulations. For simplicity, the model of the composite has been constructed as a polymer layer sandwiched between two solid surfaces. Our results show that one can change the properties of the interface between the polymer matrix and the inorganic filler by choosing the molecular weight and surface density of the modifier.

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