Viscosity and Diffusion Constants Calculation of n-Alkanes by Molecular Dynamics Simulations

Bulletin of the Korean Chemical Society

Volumn 24, Issue 11, 2003, Pages 1590-1598

  Lee, Song Hi ^a   Chang, Taihyun ^b  

^a Kyungsung University   (South Korea)

^b Pohang University of Science and Technology (POSTECH)   (South Korea)

Author keywords

Diffusion; MD simulation; N Alkanes; Viscosity

Indexed keywords

ALKANE DERIVATIVE;

ALGORITHM; ARTICLE; CALCULATION; DIFFUSION COEFFICIENT; MOLECULAR DYNAMICS; MOLECULAR MODEL; VISCOSITY;

EID: 0347004675     PISSN: 02532964     EISSN: None     Source Type: Journal    
DOI: 10.5012/bkcs.2003.24.11.1590     Document Type: Article

References (46)

1. Berry, G. C.; Fox, T. G. Adv. Polym. Sci. 1968, 5, 261.
2. Tirrell, M. Rubber Chem. Technol. 1984, 57, 523.
3. Lodge, T. P.; Rotstein, N. A.; Prager, S. Adv. Chem. Phys. 1990, 9, 1.
4. Ferry, J. D. Viscoelastic Properties of Polymers, 3rd ed.; Wiley: New York, 1980.
5. Fleisher, G. Polym. Bull. (Berlin) 1983, 9, 152.
6. Pearson, D. S.; Ver Strate, G.; von Meerwall, E.; Schilling, F. C. Macromolecules 1987, 20, 1133.
7. Von Meerwall, E.; Beckman, S.; Jang, J.; Mattice, W. L. J. Chem. Phys. 1998, 108, 4299.
8. De Gennes, P.-G. Scaling Concepts in Polymer Physics; Cornell University Press: Ithaca, New York, 1979.
9. Harmandaris, V. A.; Mavrantzas, V. G.; Theodorou, D. N. Macromolecules 1998, 31, 7934.
10. Mondello, M.; Grest, G. S.; Webb, E. B.; Peczak, P. J. Chem. Phys. 1998, 109, 798.
11. Park, H. S.; Chang, T.; Lee, S. H. J. Chem. Phys. 2000, 113, 5502.
12. Mundy, C. J.; Siepmann, J. I.; Klein, M. L. J. Chem. Phys. 1995, 102, 3376.
13. Cui, S. T.; Cummings, P. T.; Cochran, H. D. J. Chem. Phys. 1996, 104, 255.
14. Cui, S. T.; Gupta, S. A.; Cummings, P. T.; Cochran, H. D. J. Chem. Phys. 1996, 105, 1214.
15. Evans, D. J. J. Chem. Phys. 1983, 78, 3297.
16. Brown, D.; Clarke, J. H. R. Mol. Phys. 1984, 51, 1243.
17. Andersen, H. J. Comput. Phys. 1984, 52, 24.
18. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 6638.
19. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford Univ. Press: Oxford, 1987; p 81.
20. McQuarrie, D. A. Statistical Mechanics; Harper and Row: New York, 1976.
21. Daivis, P. J.; Evans, D. J. J. Chem. Phys. 1994, 100, 541.
22. Haile, J. M. Molecular Dynamics Simulation; Wiley: New York, 1992.
23. Boothroyd, A.; Rennie, A. R.; Boothroyd, C. B. Europhys. Lett. 1991, 15, 715.
24. Goldstein, H. Classical Mechanics; Addison-Wesley: Harvard University, 1974.
25. Baschnagel, J.; Qin, K.; Paul, W.; Binder, K. Macromolecules 1992, 25, 3117.
26. Brown, D.; Clarke, J. H. R.; Okuda, M.; Yamazaki, T. J. Chem. Phys. 1994, 100, 1684; ibid 1996, 104, 2078.
27. Brown, D.; Clarke, J. H. R.; Okuda, M.; Yamazaki, T. J. Chem. Phys. 1994, 100, 1684; ibid 1996, 104, 2078.
28. Paul, W.; Smith, G. D.; Yoon, D. Y. Macromolecules 1997, 30, 7772.
29. Paul, W.; Yoon, D. Y.; Smith, G. D. J. Chem. Phys. 1995, 103, 1702.
30. API 42, Properties of Hydrocarbons of High Molecular Weight; American Petroleum Institute: Research Project 42, Washington, D. C., 1966.
31. Mondello, M.; Grest, G. S. J. Chem. Phys. 1995, 103, 7156.
32. Padilla, P.; Toxvaerd, S. J. Chem. Phys. 1991, 94, 5650; ibid, 1991, 95, 509.
33. Padilla, P.; Toxvaerd, S. J. Chem. Phys. 1991, 94, 5650; ibid, 1991, 95, 509.
34. Nederbragt, G. W.; Boelhouwer, J. W. M. Physica 1947, 13, 305.
35. See page 7161 in Reference 30.
36. Ertl, H.; Dullien, F. A. L. AIChE J. 1973, 19, 1215.
37. Cohen, M. H.; Tumbull, D. J. Chem. Phys. 1959, 31, 1164.
38. Mendelson, R. A.; Bowles, W. A.; Finer, F. L. J. Polym. Sci., Part A-2, 1970, 8, 105.
39. Raju, V. R.; Smith, G. G.; Marin, G.; Knox, J. R.; Graessley, W. W. J. Polym. Sci., Polym. Phys. Ed. 1979, 17, 1183.
40. Carella, J. M.; Graessley, W. W.; Fetters, L. J. Macromolecules 1984, 17, 2775.
41. Ciccotti, G.; Ferrario, M.; Hynes, J. T.; Kapral, R. J. Chem. Phys. 1990, 93, 7137.
42. Kubo, R. Rep. Prog. Phys. 1966, 29, 255.
43. Kubo approximately described these two force auto-correlation functions in his original papers, see Figure 2 in Ref. 40.
44. Debye, P. Polar Molecules; Dover: New York, 1929.
45. Berne, B.; Pecora, R. Dynamic Light Scattering; Wiley: New York, 1976.
46. Doi, M.; Edwards, S. F. The theory of Polymer Dynamics; Clarendon: Oxford, 1986.