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Glass Transition Analysis of Cross-Linked Polymers: Numerical and Mesoscale Approach

  • Sebastian J. Tesarski
  • Artur Wymyslowski
Chapter

Abstract

Molecular modeling is one of the fastest developing tools in material science. There are a couple of reasons of such a state: on the one hand molecular modeling today seems to be much more user friendly, and on the other hand it is much more efficient in comparison to research based on traditional experiments, which are quite expensive and long lasting. Although the basic problem of numerical analysis is accuracy, in certain cases we can accept even high inaccuracy as long as the predicted tendency or trends is assessed properly. In recent years there has been a noticeable tendency and need for numerical material science using multiscale analysis especially in case of polymer materials. Thus, recently a number of researchers have concentrated on molecular mesoscale modeling of cross-link polymers. Cross-linked polymers seem to be very important in microelectronic and nanoelectronic packaging and assembly. One of the basic benefits of mesoscale analysis is the possibility of extending the time and length scale and reduce the usage of CPU power needed for analysis. In this paper we describe the preliminary research on cross-linked polymers and results of numerical modeling, which was done in Accelerys Material Studio and facilitated by its scripting capabilities through user defined subroutines. The developed subroutine allows one to differentiate statistically the process of polymer model creation and saves time needed for preparing the simulation. The main goal of the analysis was to estimate the glass transition temperature of the selected polymer through the density versus temperature dependence.

Keywords

Mesoscale Model Atomistic Simulation Material Studio Mesoscale Simulation Mesoscale Analysis 
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.

Notes

Acknowledgments

The authors would like to express their appreciation to Ole Hölck for his valuable advice and discussion in this study. This work was performed in a frame of the “Nanoelectronics for Safe, Fuel Efficient and Environment Friendly Automotive Solutions (SE2A)” project; ENIAC proposal no. 12009. The authors acknowledge Wroclaw Centre for Networking and Supercomputing (WCSS) for the use of modeling software and hardware. Authors acknowledge our coauthors and colleagues that contributed to the publications [3, 6] for useful discussions and valuable remarks.

References

  1. 1.
    Alder BJ, Wainwright TE (1957) Phase transition for a hard sphere system. J Chem Phys 27:1208CrossRefGoogle Scholar
  2. 2.
    Fan HB, Yuen MMF (2007) Material properties of the cross-linked epoxy resin compound predicted by molecular dynamics simulation. Polymer 48:2174–2178CrossRefGoogle Scholar
  3. 3.
    Tesarski SJ, Hölck O, Wymysłowski A (2010) Numerical approach to multiscale evaluation and analysis of Tg of cross-linked polymers. In: Conference on thermal, mechanical and multi-physics simulation and experiments in microelectronics and microsystems, EuroSimE, Bordeaux, FranceGoogle Scholar
  4. 4.
    Wu CF, Xu WJ (2006) Atomistic molecular modelling of cross-linked epoxy resin. Polymer 47:6004–6009MathSciNetCrossRefGoogle Scholar
  5. 5.
    Yarovsky I, Evans E (2002) Computer simulation of structure and properties of cross-linked polymers: application to epoxy resin. Polymer 43:963–9697Google Scholar
  6. 6.
    Wunderle B, Dermitzaki E, Hölck O, Bauer J, Walter H, Shaik O, Rätzke K (2010) Molecular dynamics approach to structure–property correlation in epoxy resins for thermo-mechanical lifetime modeling. Microelectron Reliab (in press)Google Scholar
  7. 7.
    Gee RH, Maiti A, Fried LE (2007) Mesoscale modeling of irreversible volume growth in powders of anisotropic crystals. Appl Phys Lett 90:254105CrossRefGoogle Scholar
  8. 8.
    Iwamoto N (2008) Working in relativity in material application development through the use of molecular modeling. Invited paper no. 513107, Fall MRSGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  1. 1.Faculty of Microsystem Electronics and PhotonicsWroclaw University of TechnologyWroclawPoland

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