Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Dynamics Simulation Studies of Benzene, Toluene, and p-Xylene in a Canonical Ensemble

  • Published : 2002.03.20
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Abstract

We have presented the results of thermodynamic, structural and dynamic properties of liquid benzene, toluene, and p-xylene in canonical (NVT) ensemble at 293.15 K by molecular dynamics (MD) simulations. The molecular model adopted for these molecules is a combination of the rigid body treatment for the benzene ring and an atomistically detailed model for the methyl hydrogen atoms. The calculated pressures are too low in the NVT ensemble MD simulations. The various thermodynamic properties reflect that the intermolecular interactions become stronger as the number of methyl group attached into the benzene ring increases. The pronounced nearest neighbor peak in the center of mass g(r) of liquid benzene at 293.15 K, provides the interpretation that nearest neighbors tend to be perpendicular. Two self-diffusion coefficients of liquid benzene at 293.15 K calculated from MSD and VAC function are in excellent agreement with the experimental measures. The self-diffusion coefficients of liquid toluene also agree well with the experimental ones for toluene in benzene and for toluene in cyclohexane.

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References

  1. Lee, S. K.; Lee, S. H. Bull. Korean Chem. Soc. 1999, 20, 893.
  2. Lee, S. H. Mol. Sim. 2000, 23, 243. https://doi.org/10.1080/08927020008025371
  3. Lee, S. H.; Lee, H.; Park, H.; Rasaiah, J. C. Bull. Korean Chem.Soc. 1996, 17, 735.
  4. Chynoweth, S.; Klomp, U. C.; Scales, L. E. Comput. Phys. Commun. 1991, 62, 297. https://doi.org/10.1016/0010-4655(91)90102-Q
  5. Chynoweth, S.; Klomp, U. C.; Michopoulos, Y. J. Chem. Phys.1991, 95, 3024. https://doi.org/10.1063/1.460909
  6. Berker, A.; Chynoweth, S.; Klomp, U. C.; Michopoulos, Y. J.Chem. Soc. Faraday Trans. 1992, 88, 1719. https://doi.org/10.1039/ft9928801719
  7. White, D. N. J.; Boville, M. J. J. Chem. Soc. Perkin Trans. 1977,2, 1610.
  8. Chynoweth, S.; Klomp, U. C.; Scales, L. E. Comput. Phys.Commun. 1991, 62, 297. https://doi.org/10.1016/0010-4655(91)90102-Q
  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. Gear, C. W. Numerical Initial Value Problems in OrdinaryDifferential Equation; Prentice-Hall: Englewood Cliffs, NJ; 1971.
  12. Evans, D. J. Mol. Phys. 1977, 34, 317. https://doi.org/10.1080/00268977700101751
  13. Evans, D. J.; Murad, S. Mol. Phys. 1977, 34, 327. https://doi.org/10.1080/00268977700101761
  14. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids;Oxford Univ. Press.: Oxford, 1987; p 64.
  15. Lee, S. H.; Kim, H. S.; Pak, H. J. Chem. Phys. 1992, 97, 6933. https://doi.org/10.1063/1.463647
  16. Cabaço, M. I.; Danten, Y.; Besnard, M.; Guissani, Y.; Guillot, B.J. Phys. Chem. B 1997, 101, 6977. https://doi.org/10.1021/jp971331+
  17. Cabaço, M. I.; Danten, Y.; Besnard, M.; Guissani, Y.; Guillot, B.J. Phys. Chem. B 1998, 102, 10712. https://doi.org/10.1021/jp982880y
  18. Evans, D. J.; Watts, R. O. Mol. Phys. 1976, 32, 93. https://doi.org/10.1080/00268977600101631
  19. Lowden, L. J.; Chandler, D. J. Chem. Phys. 1974, 61, 5228. https://doi.org/10.1063/1.1681868
  20. Narten, A. H. J. Chem. Phys. 1968, 48, 1630. https://doi.org/10.1063/1.1668888
  21. Kim, J. H.; Lee, S. H. in preparation.
  22. Falcone, D. R.; Douglass, D. C.; McCall, D. W. J. Phys. Chem.1967, 71, 2754. https://doi.org/10.1021/j100867a067
  23. Graupner, K.; Winter, E. R. S. J. Chem. Soc. 1952, 1145. https://doi.org/10.1039/jr9520001145
  24. Hiraoka, H.; Osugi, J.; Jono, W. Rev. Phys. Chem. Japan 1958, 28,52.
  25. Rathbun, R. E.; Babb, A. L. J. Phys. Chem. 1961, 65, 1072. https://doi.org/10.1021/j100824a520
  26. Landolt-Bornstein, Numerical Data and Functional Relationshipsin Science and Technology, 6th Ed.; 1969; Vol. II/5a.

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