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Molecular Dynamic Study of a Polymeric Solution (I). Chain-Length Effect

  • Lee Young Seek (Korea Advanced Institute of Science and Technology) ;
  • Ree Taikyue (Korea Advanced Institute of Science and Technology)
  • 발행 : 1982.06.30

초록

Dynamic and equilibrium structures of a polymer chain immersed in solvent molecules have been investigated by a molecular dynamic method. The calculation employs the Lennard-Jones potential function to represent the interactions between two solvent molecules (SS) and between a constituent particle (monomer unit) of the polymer chain and a solvent molecule (CS) as well as between two non-nearest neighbor constituent particles of the polymer chain (CC), while the chemical bond for nearest neighbor constituent particles was chosen to follow a harmonic oscillator potential law. The correlation function for the SS, CS and CC pairs, the end-to-end distance square and the radius of gyration square were calculated by varying the chain length (= 5, 10, 15, 20). The computed end-to-end distance square and the radius of gyration square were found to be in a fairly good agreement with the corresponding results from the random-flight model. Unlike earlier works, the present simulation rsesult shows that the autocorrelation function of radius of gyration square decays slower than that of the end-to-end distance square.

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참고문헌

  1. J. Chem. Phys. v.50 K. Iwata;M. Kurata
  2. J. Chem. Phys. v.58 R. Grishman
  3. Macromolecules v.6 J. Mazur;C. M. Guttman;F. L. McCrackin
  4. Macromolecules v.9 P. G. De Gennes
  5. J. Chem. Phys. v.67 D. E. Kranbuehl;P. H. Verdier
  6. J. Chem. Phys v.72 A. Baumgartner
  7. J. Chem. Phys. v.36 P. H. Verdier;W. H. Stockmayer
  8. J. Chem. Phys. v.45 P. H. Verdier
  9. J. Chem. Phys. v.45 P. H. Verdier
  10. J. Phys. v.A11 D. C. Rapaport
  11. J. Chem. Phys. v.71 D. C. Rapaport
  12. J. Chem. Phys. v.70 M. Bishop;M. H. Kalos;H. L. Frisch
  13. J. Chem. Phys v.74 W. Bruns;R. Bansal .
  14. J. Chem. Phys. v.63 H. J. Hilhorst;J. M. Deutch
  15. J. Chem. Phys. v.67 H. Boots;J. M. Deutch
  16. Phys. Rev. Letters v.41 D. Ceperley;M. H. Kalos
  17. J. Chem. Phys. v.31 B. J. Alder;T. E. Wainwright
  18. J. Chem. Phys. v.33 B. J. Alder;T. E. Wainwright
  19. Phys. Rev. v.136A A. Rahman
  20. Phys. Rev. v.A13 J. J. Weis;D. Levesque
  21. Physica v.90A J. P. J. Michels;N. J. Trappeniers
  22. J. Chem. Phys. v.64 A. Rahman;M. J. Mandell;J. P. McTague
  23. J. Chem. Phys. v.72 J. N. Cape;L. V. Woodcock
  24. Phys. Rev. v.159 L. Verlet
  25. Phys. Rev. v.165 L. Verlet.
  26. Molecular Theory of Gases and Liquids J. O. Hirschfelder;C. F. Curtiss;R. B. Bird
  27. J. Chem. Phys. v.69 T. A. Weber
  28. J. Chem. Phys. v.65 K. Toukubo;K. Nakanishi
  29. Applied Statistical Mechanics T. M. Reed;K. E. Gubbins
  30. Modern Theory of Polymer Solutions H. Yamakawa
  31. Statistical Mechanics of Chain Molecules P. J. Flory
  32. J. Chem. Phys. v.55 K. Solc
  33. Time Series Analysis Forecasting and Contro G. E. P. Box;G. M. Jenkins