Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Dynamics Simulation of Liquid Alkanes. Ⅰ. Thermodynamics and Structures of Normal Alkanes : n-butane to n-heptadecane

  • Published : 1996.08.20
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Abstract

We present results of molecular dynamic (MD) simulations for the thermodynamic and structural properties of liquid n-alkanes, from n-butane to n-heptadecane, using three different models Ⅰ-Ⅲ. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. Model Ⅰ is the original Ryckaert and Bellemans' collapsed atomic model [Discuss. Faraday Soc. 1978, 66, 95] and model Ⅱ is the expanded collapsed model which includes C-C bond stretching and C-C-C bond angle bending potentials in addition to Lennard-Jones and torsional potentials of model Ⅰ. In model Ⅲ all the carbon and hydrogen atoms in the monomeric units are represented explicitly for the alkane molecules. Excellent agreement of the results of our MD simulations of model Ⅰ for n-butane with those of Edberg et al.[J. Chem. Phys. 1986, 84, 6933], who used a different algorithm confirms the validity of our algorithms for MD simulations of model Ⅱ for 14 liquid n-alkanes and of models Ⅰ and Ⅲ for liquid n-butane, n-decane, and n-heptadecane. The thermodynamic and structural properties of models Ⅰ and Ⅱ are very similar to each other and the thermodynamic properties of model Ⅲ for the three n-alkanes are not much different from those of models Ⅰ and Ⅱ. However, the structural properties of model Ⅲ are very different from those of models Ⅰ and Ⅱ as observed by comparing the radial distribution functions, the average end-to-end distances and the root-mean-squared radii of gyrations.

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References

  1. Organic Chemistry (5th ed.) Morrison, R. T.;Boyd, R. N.
  2. Dynamics of Polymeric Liquids Vol. 2: Kinetic Theory (2nd ed) Bird, R. B.;Hassager, O.;Amstrong, R. C.;Curtiss, C. F.
  3. Rheol . Acta v.30 Rudisill, J. W.;Cummings, P. T.
  4. J. Non-Newton. Fluid Mech. v.41 Rudisill, J. W.;Cummings, P. T.
  5. Fluid Phase Equil v.88 Rudisill, J. W.;Cummings, P. T.
  6. Comput. Polymer Science Rudisill, J. W.;Fetsko, S. W.;Cummings, P. T.
  7. Discuss. Faraday Soc. v.66 Ryckaert, J. P.;Bellemans, A.
  8. J. Comput. Phys. v.23 Ryckaert, J. P.;Ciccotti, G.;Berendsen, H. J. C.
  9. J. Chem. Phys. v.84 Wielopolsky, P. A.;Smith, E. R.
  10. J. Chem. Phys. v.84 Edberg, R.;Evans, D. J.;Morriss, G. P.
  11. Mol. Phys. v.70 Baranyai, A.;Evans, D. J.
  12. J. Chem. Phys. v.86 Edberg, R.;Morriss, G. P.;Evans, D. J.
  13. J. Chem. Phys. v.94 Morriss, G. P.;Daivis, P. J.;Evans, D. J.
  14. J. Chem. Phys. v.97 Daivis, P. J.;Evans, D. J.;Morriss, G. P.
  15. J. Chem. Phys. v.100 Daivis, P. J.;Evans, D. J.
  16. J. Chem. Phys. v.56 Andersen, H. C.;Chandler, D.;Weeks, J. D.
  17. Adv. Chem. Phys. v.34 Andersen, H. C.;Chandler, D.;Weeks, J. D.
  18. Mol. Phys. v.72 Rowley, R. L.;Ely, J. F.
  19. Mol. Phys. v.75 Rowley, R. L.;Ely, J. F.
  20. Comput. Phys. Commun. v.62 Chynoweth, S.;Klomp, U. C.;Scales, L. E.
  21. J. Chem. Phys. v.95 Chynoweth, S.;Klomp, U. C;Michopoulos, Y.
  22. J. Chem. Soc. Faraday Trans v.88 Berker, A.;Chynoweth, S.;Klomp, U. C;Michopoulos, Y.
  23. J. Chem. Phys. v.93 Toxvaerd, S. J.
  24. J. Chem. Phys. v.94 Muller-Plathe, F.
  25. J. Chem. Phys. v.96 Muller-Plathe, F.
  26. Chem. Phys. Lett. v.199 Muller-Plathe, F.;Rogers, S. C.;van Gunsteren, W. F.
  27. Macromolecules v.67 Muller-Plathe, F.;Rogers, S. C.;van Gunsteren, W. F.
  28. J. Chem. Phys. v.98 Muller-Plathe, F.;Rogers, S. C.;van Gunsteren, W. F.
  29. Dynamics of small molecules in bulk polymers in Atomistic Modeling of Physical Properties Gusev, A. A.;Muller-Plathe, F.;van Gunsteren, W. F.;Suter, U. W.;Monnerie, L.(ed);Suter, U. W.(ed)
  30. Mol. Sim. v.16 Lee, S. H.;Cummings, P. T.
  31. J. C. Phys. Rev. v.A28 Evans, D. J.;Hoover, W. G.;Failor, B. H.;Moran, B.;Ladd, A.
  32. Chem. Phys. Lett. v.129 Simmons, A. D.;Cummings, P. T.
  33. Computer Simulation of Liquids Allen, M. P.;Tildesley, D. J.
  34. J. Comp. Phys. v.52 Andersen, H. C.
  35. J. Chem. Soc. Perkin Trans. v.2 White, D. N. J.;Boville, M. J.;
  36. Numerical Initial Value Problems in Ordinary Differential Equation Gear, C. W.
  37. Mol. Phys. v.67 Ryckaert, J. P.;McDonald, I. R.;Klein, K. L.
  38. J. Chem. Phys. v.100 Brown, D.;Clarke, J. H. R.;Okuda, M.;Yamazaki, T.
  39. Bull. Kor. Chem. Soc. v.15 Im, W.;Won, Y.