Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Dynamics Simulation for Monolayers of Alkyl Thiol Molecules at Air-Solid Interfaces

  • Published : 1996.08.20
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Abstract

We present the results of molecular dynamics simulations of monolayers of long-chain alkyl thiol [S(CH2)15CH3] molecules on an air-solid interface using the extended collapsed atom model for the chain-molecule and a gold surface for the solid surface. Several molecular dynamics simulations have been performed on monolayers with areas per molecule ranging from 18.30 to 32.10 Å2/molecule. It is found that there exist three possible transitions: a continuous transition characterized by a change in molecular configuration without change in lattice structure, a sudden transition characterized by the distinct lattice defects and perfect islands, and a third transition characterized by the appearance of a random, liquid-like state. The analysis of probability distributions of the segments shows that the structure of the chain-molecules at the air-solid interface is completely different from that at the air-water interface in the view of the degree of overlap of the probability distributions of the neighbor segments. The calculated diffusion coefficients of the chain-molecules on the monolayers seem to be not directly related to any one of the three transitions. However, the large diffusion of the molecules enhanced by the increment of the area per molecule may induce the second transition.

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References

  1. Physical Chemistry of Surfaces (3rd ed) Adamson, A. W.
  2. Acc. Chem. Res. v.13 Murray, R. W.
  3. J. Am. Chem. Soc. v.104 Soriaga, M. P.;Hubbard, A. T.
  4. Acc. Chem. Res. v.13 Hubbard, A. T.
  5. Techniques of Organic Chemistry v.1 Kuhn, H.;Mobius, D.;Weisssberger, A.(ed);Rossiter, B. W.(ed)
  6. J. Chem. Phys. v.77 Knoll, W.;Philpott, M. R.;Golden, W. G.
  7. Appl. Spectrosc. v.34 Rabolt, J. F.;Santo, R.;Swalen, J. D.
  8. Angew. Chem. Int. Ed. Engl. v.18 Whitten, D. G.
  9. J. Chem. Phys. v.69 Polymeropoulos, E. E.;Sagiv, J.
  10. Phys. Rev. v.B18 Sugi, M.;Fukui, T.;Lizima, S.
  11. Thin Solid Films v.68 Furtlehner, J. P.;Messiner, J.
  12. J. Am. Chem. Soc. v.100 Richard, M. A.;Deutsch, J.;Whitesides, G. M.
  13. Biochim. Phiophys. Acta v.448 Waldbilling, R. C.;Robertson, J. D.;McIntosh, T. J.
  14. Biochim. Phiophys. Acta v.448 McIntosh, T. J.;Waldbilling, R. C.;Robertson, J. D.
  15. Biochemistry v.10 Kornberg, R. D.;McConnel, H. M.
  16. J. Phys. Chem. v.89 Northrup, S. H.;Curvin, M. S.
  17. Macromol. Chem. v.188 Khalatur, P. G.;Pavlov, A. S.;Balabaev, N. K
  18. J. Chem. Phys. v.89 Pastor, R. W.;Venable, R. M.;Karplus, M.
  19. Crit. Rev. Biochem. v.8 Quinn, P. J.;Chapman, D.
  20. J. Biochem. Biophys. Met. v.11 Brown, M. F.;Williams, G. D.
  21. J. Chem. Phys. v.93 Milik, M.;Kolinski, A.;Skolnick, J.
  22. J. Phys. v.A19 Croxton, C. A.
  23. Phys. Rev. Lett. v.60 Bareman, J. P.;Cardini, C.;Klein, M.
  24. Nature v.287 Kox, A. J.;Michels, J. P. J.;Wiegel, F. W.
  25. J. Am. Shem. Soc. v.111 Colin, D. B.;Barry, T.;Yu-Tai, Tao;Joseph, E.;George, M. W.;Ralph, G. N.
  26. J. Chem. Phys. v.91 Hautman, J.;Klein, M. L.
  27. J. Chem. Phys. v.93 Hautman, J.;Klein, M. L.
  28. J. Phys. Chem. v.94 Bareman, J. P.;Klein, M. L.
  29. J. Chem. Phys. v.96 Karabani, S.;Toxvaerd, S.
  30. J. Phys. Chem. v.96 Karabani, S.;Toxvaerd, S.;Olsen, O. H.
  31. J. Chem. Phys. v.96 Shin, S.;Collazo, N.;Rice, S. A.
  32. J. Chem. Phys. v.98 Shin, S.;Collazo, N.;Rice, S. A.
  33. Langmuir v.10 Shin, S.;Rice, S. A.
  34. J. Chem. Phys. v.96 Collazo, N.;Shin, S.;Rice, S. A.
  35. J. Chem. Phys. v.95 Chynoweth, S.;Klomp, U. C.;Michopoulos, Y.
  36. Faraday Discuss. Chem. Soc. v.66 Ryckaert, J.-P.;Bellemans, A.
  37. Mol. Phys. v.49 van der Ploeg, P.;Berendsen, H. J. C.
  38. Comput. Phys. Commun v.62 Chynoweth, S.;Klomp, U. C.;Scales. L. E.
  39. Phys. Rev., A. v.28 Evans, D. J.;Hoover, W. G.;Failor, B. H.;Moran, B.;Ladd, A. J. C.
  40. Chem. Phys. Lett. v.129 Simmons, A. D.;Cummings, P. T.
  41. Numerical Initial Value Problems in Ordinary Differential Equations Gear, W. C.