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Multiscale modeling of polymers at interfaces

  • Fathollah Varnik and Kurt Binder
Published/Copyright: June 11, 2013
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International Journal of Materials Research
From the journal International Journal of Materials Research Volume 100 Issue 11

Abstract

A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this process, degrees of freedom on smaller scales are eliminated in favor of a model suitable for efficient study of the system behavior on larger length and time scales. We emphasize the need to distinguish between dynamic and static properties regarding the model validation. A model which accurately reproduces static properties may fail completely when it comes to the dynamic behavior of the system. Furthermore, we comment on the use of the Monte Carlo method in polymer science as compared to molecular dynamics simulations. Using the latter approach, we also discuss results of recent computer simulations on the properties of polymers close to solid substrates. This includes both generic features (as also observed in the case of simpler molecular models) as well as polymer specific properties. The predictive power of computer simulations is highlighted by providing experimental evidence for these observations. Some important implications of these results for an understanding of mechanical properties of thin polymer films and coatings are also worked out.

Keywords: Polymersat interfaces; Multiscale modelling; Coarse graining; Polymer thin films
* Correspondence address, Fathollah Varnik ICAMS, Ruhr University Bochum Stiepeler Str. 129, 44801 Bochum, Germany Tel.: +49 234 322 9149 Fax: +49 234 321 4989 E-mail:

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Received: 2009-8-1
Accepted: 2009-9-18
Published Online: 2013-06-11
Published in Print: 2009-11-01

© 2009, Carl Hanser Verlag, München

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  17. Applied
  18. Microstructure and properties of violin strings made of metastable austenitic steel
  19. Transformation of reverted austenite in a maraging steel under external loading: an in-situ X-ray diffraction study using high-energy synchrotron radiation
  20. Effect of heat treatment on the strain hardening behaviour of an Al–Zn–Mg alloy
  21. Ball milling as a possible means to produce zinc based coatings
  22. Size difference effects on the bulk, and surface properties of Bi–Zn, Cu–Pb, K–Pb and K–Tl liquid alloys
  23. Microstructure and mechanical properties of NiAl–Cr(Mo)–Hf/Ho near-eutectic alloy prepared by suction casting
  24. Investigation of fatigue fracture of generator-rotor fan blades
  25. Notifications
  26. Personal
https://doi.org/10.3139/146.110209
Keywords for this article
Polymersat interfaces; Multiscale modelling; Coarse graining; Polymer thin films

Articles in the same Issue

  1. Contents
  2. Contents
  3. Editorial
  4. Multiscale materials simulation: the maturing of a scientific concept
  5. Feature
  6. Atomistic modelling of materials with bond-order potentials
  7. Interstitial impurities at grain boundaries in metals: insight from atomistic calculations
  8. Multiscale modeling of polymers at interfaces
  9. Coupling atomistic accuracy with continuum effectivity for predictive simulations in materials research – the Quasicontinuum Method
  10. Basic
  11. Relative effects of Mo and B on ferrite and bainite kinetics in strong steels
  12. Experimental study of phase relations in the ZrO2–La2O3–Y2O3 system
  13. Surface tension of liquid Al–Cu binary alloys
  14. Microstructure of Ti-6Al-4V specimens produced by shaped metal deposition
  15. A mesoscopic grain boundary sliding controlled flow model for superplasticity in intermetallics
  16. Molten salt synthesis and phase evolution of Ba(Cd1/3Nb2/3)O3
  17. Applied
  18. Microstructure and properties of violin strings made of metastable austenitic steel
  19. Transformation of reverted austenite in a maraging steel under external loading: an in-situ X-ray diffraction study using high-energy synchrotron radiation
  20. Effect of heat treatment on the strain hardening behaviour of an Al–Zn–Mg alloy
  21. Ball milling as a possible means to produce zinc based coatings
  22. Size difference effects on the bulk, and surface properties of Bi–Zn, Cu–Pb, K–Pb and K–Tl liquid alloys
  23. Microstructure and mechanical properties of NiAl–Cr(Mo)–Hf/Ho near-eutectic alloy prepared by suction casting
  24. Investigation of fatigue fracture of generator-rotor fan blades
  25. Notifications
  26. Personal
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