Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
권호 표지
DOI QR코드

DOI QR Code

Probe Molecule Diffusion in Small Normal and Isomeric Alkanes: An Equilibrium Molecular Dynamics Simulation Study

  • Lee, Song-Hi (Basic Science Research Center and Department of Chemistry, Kyungsung University)
  • Published : 2008.07.20
Download PDF
⟨ Previous Next ⟩

Abstract

Keywords

References

  1. Phillies, G. J. Chem. Phys. 1981, 85, 2838 https://doi.org/10.1021/j150619a029
  2. Hansen, J.-P.; McDonald, I. R. Theory of Simple Liquids; Academic: London, 1986
  3. Resibois, P.; De Leener, M. Classical Kinetic Theory of Fluids; Wiley: New York, 1977
  4. Kirkwood, J. J. Chem. Phys. 1946, 14, 180 https://doi.org/10.1063/1.1724117
  5. Lagar'kov, A. N.; Sergeev, V. H. Usp. Fiz. Nauk. 1978, 125, 409 https://doi.org/10.3367/UFNr.0125.197807b.0409
  6. Lagar'kov, A. N.; Sergeev, V. H. Sov. Phys. Usp. 1978, 21, 566 https://doi.org/10.1070/PU1978v021n07ABEH005665
  7. Yoo, C. D.; Kim, S. C.; Lee, S. H. Bull. Kor. Chem. Soc. 2008, in press
  8. Gallant, R. W. Physical Properties of Hydrocarbons; Gulf Pub.: Houston, 1968
  9. Evans, D. J.; Hoover, W. G.; Failor, B. H.; Moran, B.; Ladd, A. J. C. Phys. Rev. 1983, A28, 1016
  10. Simmons, A. J. D.; Cummings, P. T. Chem. Phys. Lett. 1986, 129, 92 https://doi.org/10.1016/0009-2614(86)80176-2
  11. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 6638 https://doi.org/10.1021/ja00334a030
  12. Andersen, H. J. Comput. Phys. 1984, 52, 24 https://doi.org/10.1016/0021-9991(83)90014-1
  13. Siepmann, J. I.; Karaborni, S.; Smit, B. Nature (London) 1993, 365, 330 https://doi.org/10.1038/365330a0
  14. Smit, B.; Karaborni, S.; Siepmann, J. I. J. Chem. Phys. 1995, 102, 2126 https://doi.org/10.1063/1.469563
  15. Mundy, C. J.; Siepmann, J. I.; Klein, M. L. J. Chem. Phys. 1995, 102, 3376 https://doi.org/10.1063/1.469211
  16. Cui, S. T.; Cummings, P. T.; Cochran, H. D. J. Chem. Phys. 1996, 104, 255 https://doi.org/10.1063/1.470896
  17. Cui, S. T.; Gupta, S. A.; Cummings, P. T.; Cochran, H. D. J. Chem. Phys. 1996, 105, 1214 https://doi.org/10.1063/1.471971
  18. Gear C. W. Numerical Initial Value Problems in Ordinary Differential Equation; Prentice-Hall: Englewood Cliffs, 1971
  19. Lee, S. H. Bull. Kor. Chem. Soc. 2007, 28, 1371 https://doi.org/10.5012/bkcs.2007.28.8.1371
  20. Min, S. H.; Son, C. M.; Lee, S. H. Bull. Kor. Chem. Soc. 2007, 28, 1689 https://doi.org/10.5012/bkcs.2007.28.10.1689
  21. Kubo, R. Rep. Prog. Phys. 1966, 29, 255 https://doi.org/10.1088/0034-4885/29/1/306
  22. Kubo approximately described these two force auto-correlation functions in his original papers, see Fig. 2 in Ref. 19
  23. Landau, L. D.; Lifshitz, E. M. Fluid Mechanics; Pergamon: London, 1963