Macromolecular Research

The Polymer Society of Korea (한국고분자학회)
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Molecular Structural Characterization of Properties of Polymethacrylates by Molecular Modeling Techniques

  • Jung, Keun-Yung (Department of Fine Chemicals Engineering and Chemistry, Chungnam University) ;
  • Kim, Hyung-Il (Department of Fine Chemicals Engineering and Chemistry, Chungnam University) ;
  • Ju-Whan Liu (Department of Polymer Science Engineering, Chungnam National University)
  • Published : 2000.04.01
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Abstract

We simulated the conformational changes of polymethacrylates which have side chains with different lengths (methyl and butyl) by molecular dynamics simulation technique. Bulk states of atactic amorphous polymers relaxed at a higher temperature were generated. The chain behaviors of polymethacrylates were investigated upon varying temperatures. Molecular structural information was then obtained by characterizing radial distribution function(RDF), mean square displacement, self diffusion constant, and Connolly surfaces, among others. The estimated self diffusion constants and RDF values of PMMA and PBMA were found to be in good agreement with our expectation in view of the chain flexibility.

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References

  1. J. Computer-Aided Materials Design v.3 no.369 F. H. Case
  2. Macromolecules v.30 no.6114 Birgitta Knopp;Ulrich W. Suter
  3. Macromolecules v.30 no.6107 Birgitta;Ulrich W. Suter;A. Gusev
  4. Computational Modeling of Polymers Bicerano, J.(ed.)
  5. Computer Simulation of Polymers Roe, R. J.(ed.)
  6. Computer Simulation of Polymers E. A. Colbourn
  7. Monte Carlo and Molecular Dynamics Simulations in Polymer Science Binder, K.(ed.)
  8. Statistical Mechanics of Chain Molecules Flory, P. J.
  9. J. Phys. Chem. v.100 no.14508 William L. Jorgensen;Julian Tirado-Rives
  10. Computer Simulation Methods Dieter W. Heermann
  11. Molecular Dynamics Simulation J. M. HAILE
  12. Macromolecules v.24 no.5962 M. Hutnik;F. T. Gentile et al.;A. S. Argon
  13. Macromolecules v.30 no.5367 Yves Termonia
  14. Macromolecules v.28 no.1778 U. M. Apel;R. Hentschke;J. Helfrich
  15. J. Am. Chem. Soc. v.96 no.5025 P. R. Sundararajan;P. J. Flory
  16. Macromolecules v.12 no.575 P. R. Sundararajan
  17. Macromolecules v.19 no.405 M. Vacatello;P. J. Flory
  18. Macromolecules v.19 no.415 Sundararajan;P. R.
  19. Macromolecules v.30 no.5501 T, M, Nicholson;G. R. Davies
  20. J. Am. Chem. Soc. v.106 no.765 Scott J. Weiner;Peter A. Kollman, et al.
  21. Macromolecules v.28 no.1778 U. M. Apel, et al.
  22. J. Chem. Phys. v.72 no.2384 Anderson, H. C.
  23. J. Chem. Phys. v.81 no.3684 Berendsen, H. J. C.;Postma, J. P. M.;van Gunsteren, W. F.;DiNola, A.;Haak, J. R.
  24. Polymer User Guide Part2
  25. Conformational Theory of Large Molecules Wayne L. Mattice;Ulrich W. Suter
  26. Journal of Applied Crystallography v.16 no.548 M. L. Connolly
  27. J. Am. Chem. Soc. v.107 no.1118 M. L. Connolly