Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
권호 표지
DOI QR코드

DOI QR Code

Molecular Dynamics Simulation Study on Segmental Motion in Liquid Normal Butane

  • Published : 1998.10.20
Download PDF
⟨ Previous Next ⟩

Abstract

We present results of molecular dynamic (MD) simulations for the segmental motion of liquid n-butane as the base case for a consistent study for conformational transition from one rotational isomeric state to another in long chains of liquid n-alkanes. The behavior of the hazard plots for n-butane obtained from our MD simulations are compared with that for n-butane of Brownian dynamics study. The MD results for the conformational transition of n-butane by a Poisson process form the total first passage times are different from those from the separate t-g and g-t first passage times. This poor agreement is probably due to the failure of the detailed balance between the fractions of trans and gauche. The enhancement of the transitions t-g and g-t at short time regions are also discussed.

Keywords

References

  1. Bull. Kor. Chem. Soc. v.17 Lee, S. H.;Lee, H.;Park, H.;Rasaiah, J. C.
  2. Bull. Kor. Chem. Soc. v.18 Lee, S. H.;Lee, H.;Park, H.
  3. Bull. Kor. Chem. Soc. v.18 Lee, S. H.;Lee, H.;Park, H.
  4. J. Chem. Phys. v.77 Helfand, E.;Skolnick, J.
  5. Macromolecules v.13 Helfand, E.;Wasserman, E. R.;Weber, T. A.
  6. Science v.226 Helfand, E.
  7. J. Chem. Phys. v.89 Pastor, R. W.;Venable, R. M.;Karplus, M.
  8. J. Chem. Phys. v.89 Pastor, R. W.;Venable, R. M.;Karplus, M.;Szabo, A.
  9. J. Am. Chem. Soc. v.103 Levy, R. M.;Karplus, M.;Wolyness, P. G.
  10. J. Chem. Phys. v.63 Mayne, C. L.;Alderman, D. W.;Grant, D. M.
  11. J. Chem. Phys. v.65 Mayne, C. L.;Grant, D. M.;Alderman, D. W.
  12. J. Chem. Phys. v.72 Courtieu, J.;Gonord, P.;Mayne, C. L.
  13. J. Am. Chem. Soc. v.107 Brown, M. S.;Grand, D. M.;Horton, W. J.;Mayne, C. L.;Evans, G. T.
  14. J. Mag. Reson. v.84 Liu, F.;Mayne, C. L.;Grant, D. M.
  15. Macromolecules v.21 Fuson, M. M.;Grant, D. M.
  16. J. Polym. Sci. v.57 Schatzki, T. F.
  17. J. Chem. Phys. v.66 Monnerie, L.;Geny, F.
  18. Comput. Phys. Commun. v.62 Chynoweth, S.;Klomp, U. C.;Scales, L. E.
  19. J. Chem. Phys. v.95 Chynoweth, S.;Klomp, U. C.;Michopoulos, Y.
  20. J. Chem. Soc. Faraday Trans. v.88 Berker, A.;Chynoweth, S.;Klomp, U. C.;Michopoulos, Y.
  21. Phys. Rev. v.A28 Evans, D. J.;Hoover, W. G.;Failor, B. H.;Moran, B.;Ladd, A. J. C.
  22. Chem. Phys. Lett. v.129 Simmons, A. D.;Cummings, P. T.
  23. Discuss. Faraday Soc. v.66 Ryckaert, J. P.;Bellemans, A.
  24. J. Chem. Soc., Perkin Trans. v.2 White, D. N. J.;Boville, M. J.
  25. Numerical Initial Value Problems in Ordinary Differential Equation Gear, C. W.