New effective method for quantitative analysis of diffusion jumps, applied in molecular dynamics simulations of small molecules dispersed in short chain systems

Journal of Physical Chemistry B

Volumn 111, Issue 49, 2007, Pages 13683-13693

  Raptis, Theophanes E ^a   Raptis, Vasilios E ^b   Samios, Jannis ^c  

^a INSTITUTE OF NANOSCIENCE AND NANOTECHNOLOGY   (Greece)

^b UNIVERSITY OF IOANNINA   (Greece)

^c UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DIFFUSION; PARAFFINS; STATISTICAL METHODS;

DIFFUSION JUMPS; SQUARE DISPLACEMENT METHOD;

MOLECULAR DYNAMICS;

EID: 38049188255     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0729415     Document Type: Article

References (57)

1. Tyrell, H. J. V.; Harris, K. R. Diffusion in Liquids; Butterworths: London, 1984.
2. (b) Ricci, F. P.; Rocca, D. Diffusion in Liquids. In Molecular Liquids: Dynamics and Interactions; Barnes, A. J., Orville-Thomas, W. J., Yarwood, J., Eds.; NATO ASI: Dordrecht, Holland, 1984; Vol C 135, pp 35-58.
3. Riekert, L. AIChE J. 1971, 17, 446.
4. Kärger, J. J. Phys. Chem. 1981, 95, 5558.
5. Reed, D. A.; Ehrich, G. Surf. Sci. 1981, 102, 588.
6. Reed, D. A.; Ehrich, G. Surf. Sci. 1981, 105, 603.
7. Sundaram, N.; Yang, R. T. Chem. Eng. Sci. 2000, 55, 1747.
8. Paschek, D.; Krishna, R. Chem. Phys. Lett. 2001, 342, 148.
9. Krishna, R.; Paschek, D. Chem. Eng. J. 2002, 87, 1.
10. Dceda-Fukazawa, T.; Kawamura, K.; Hondoh, T. Mol. Sim. 2004, 30, 973.
11. Bendani, A.; Dautant, A.; Bonpunt, L. J. Phys. I France 1993, 3, 887.
12. Sevick, E. M.; Bell, A. T.; Theodorou, D. N. J. Chem. Phys. 1993, 98, 3196.
13. June, R. L.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1991, 95, 8866.
14. Snurr, R. Q.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1994, 98, 11948.
15. Maginn, E. J.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1996, 100, 7155.
16. Greenfield, M. L.; Theodorou, D. N. Macromolecules 1998, 31, 7068.
17. Theodorou, D. N.; Wei, J. J. Catal. 1990, 83, 205.
18. Maginn, E. J.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1993, 97, 4173.
19. Gaub, M.; Fritzsche, S.; Haberlandt, R.; Theodorou, D. N. J. Phys. Chem. B 1999, 103, 4721.
20. Karayiannis, N. C.; Mavrantzas, V. G.; Theodorou, D. N. Chem. Eng. Sci. 2001, 56, 2789.
21. Sonnenburg, J.; Gao, J.; Weiner, J. H. Macromolecules 1990, 23, 4653.
22. Takeuchi, H. J. Chem. Phys. 1990, 93, 2062.
23. Takeuchi, H. J. Chem. Phys. 1990, 93, 4490.
24. Müller-Plathe, F.; Rogers, S. C.; van Gunsteren, W. F. Chem. Phys. Lett. 1992, 199, 237.
25. Müller-Plathe, F. J. Chem. Phys. 1991, 94, 3192.
26. Müller-Plathe, F. J. Chem. Phys. 1992, 96, 3200.
27. Sok, R. M.; Berendsen, H. J. C.; van Gunsteren, W. F. J. Chem. Phys. 1992, 96, 4699.
28. Pant, P. V. K.; Boyd, R. H. Macromolecules 1993, 26, 679.
29. Gusev, A. A.; Müller-Plathe, F.; van Gunsteren, W. R.; Suter, U. W. Adv. Polym. Sci. 1994, 116, 207.
30. Takeuchi, H.; Okazaki, K. Kobunshi Ronbunshu 1994, 51, 387.
31. Chassapis, C. S.; Petrou, J. K.; Petropoulos, J. H.; Theodorou, D. N. Macromolecules 1996, 29, 3615.
32. Müller-Plathe, F. J. Membr. Sci. 1998, 141, 147.
33. Hahn, O.; Mooney, D. A.; Müller-Plathe, F.; Kremer, K. J. Chem. Phys. 1999, 111, 6061.
34. Mooney, D. A.; MacElroy, J. M. D. J. Chem. Phys. 1999, 110, 11087.
35. Tocci, E.; Hofmann, D.; Paul, D.; Russo, N.; Drioli, E. Polymer 2001, 42, 521.
36. Neyertz, S.; Brown, D. Macromolecules 2004, 37, 10109.
37. Pavel, D.; Shanks, R. Polymer 2005, 46, 6135.
38. Striolo, A.; McCabe, C.; Cummings, P. T. Macromolecules 2005, 38, 8950.
39. Striolo, A.; McCabe, C.; Cummings, P. T. J. Phys. Chem. B 2005, 109, 14300.
40. Meunier, M. J. Chem. Phys. 2005, 123, 134906.
41. Tung, K. L.; Lu, K. T. J. Membr. Sci. 2006, 272, 37.
42. Smit, E.; Mulder, M. H. V.; Smolders, C. A.; Karrenbeld, H.; van Eerden, J.; Feil, D. J. Membr. Sci. 1992, 73, 247.
43. Chang, R.; Yethiraj, A. Phys. Rev. Lett. 2006, 96, 107802.
44. Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905.
45. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569.
46. The reader may also review the supporting information material provided at this journal's website.
47. Lide, D. R., Ed. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1998-1999; 79th ed.
48. Gear, C. W., Numerical initial value problems in ordinary differential equations; Prentice Hall: Englewood Cliffs, 1971.
49. Verlet, L. Phys. Rev. 1967, 159, 98.
50. Nose, S.; Klein, M. L. Mol. Phys. 1983, 50, 1055.
51. Theodorou, D. N.; Boone, T. D.; Dodd, L. R.; Mansfield, K. F. Makromol. Chem. Theory Simul. 1993, 2, 191.
52. Chandrasekhar, S. Rev. Mod. Phys. 1943, 15, 1.
53. Michaels, A. S.; Bixler, H. J. J. Polym. Sci. 1961, 10, 413.
54. Antoniadis, S. J.; Samara, C. T.; Theodorou, D. N. Macromolecules 1998, 22, 7944.
55. Raptis, V. E.; Economou, I. G.; Theodorou, D. N.; Petrou, J.; Petropoulos, J. H. Macromolecules 2004, 37, 1102.
56. Makrodimitri, Z. A.; Raptis, V. E.; Economou, I. G. J. Phys. Chem. B 2006, 110, 16047.
57. Makrodimitri, Z. A.; V. E.; Economou, I. G. Macromolecules 2007, 40, 1720.