Molecular dynamics of benzene in neat liquid and a solution containing polystyrene.13C nuclear magnetic relaxation and molecular dynamics simulation results

Journal of Physical Chemistry A

Volumn 104, Issue 24, 2000, Pages 5716-5725

  Witt, Richard ^a   Sturz, Laszlo ^a   Dölle, Andreas ^a   Müller Plathe, Florian ^b  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ANISOTROPY; COMPUTER SIMULATION; CORRELATION METHODS; DIFFUSION; FUNCTIONS; MAGNETIC RELAXATION; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLYSTYRENES; THERMAL EFFECTS;

CHEMICAL-SHIFT ANISOTROPY; KOHLRAUSCH-WILLIAMS-WATTS FUNCTION; ROTATIONAL ANISOTROPY; ROTATIONAL DIFFUSION MODEL; SPIN-LATTICE RELAXATION;

BENZENE;

EID: 0033688629     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000201p     Document Type: Article

References (57)

1. Huntress, W. T. J. Phys. Chem. 1969, 73, 103.
2. Bartoli, F. J.; Litovitz, T. A. J. Chem. Phys. 1972, 56, 413.
3. Gillen, K. T.; Griffiths, J. E. Chem. Phys. Lett. 1972, 17, 359.
4. Bauer, D. R.; Alms, G. R.; Brauman, J. I.; Pecora, R. J. Chem. Phys. 1974, 61, 2255.
5. Tanabe, K.; Jenas, J. J. Chem. Phys. 1977, 67, 4222.
6. Yamamoto, O.; Yanagisawa, M. Chem. Phys. Lett. 1978, 54, 164.
7. Tanabe, K. Chem. Phys. Lett. 1979, 63, 43.
8. Tanabe, K.; Hiraishi, J. Mol. Phys. 1980, 39, 493.
9. Steinhauser, O. Chem. Phys. 1982, 73, 155.
10. Linse, P.; Engström, S.; Jönsson, B. Chem. Phys. Lett. 1985, 115, 95.
11. Dolle, A.; Suhm, M. A.; Weingärtner, H. J. Chem. Phys. 1991, 94, 3361.
12. Coupry, C.; Chenon, M.-T.; Werbelow, L. G. J. Chem. Phys. 1994, 101, 899.
13. Yi, J.; Jonas, J. J. Phys. Chem. 1996, 100, 16789.
14. Müller-Plathe, F. Chem. Phys. Lett. 1996, 252, 419.
15. Müller-Plathe, F. Macromolecules 1996, 29, 4782.
16. Müller-Plathe, F. J. Chem. Phys. 1998, 108, 8252;
17. Macromolecules 1998, 31, 6721;
18. Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 1679.
19. Python, H.; Mutzenhardt, P.; Canet, D. J. Phys. Chem. A 1997, 101, 1793.
20. Laaksonen, A.; Stilbs, P.; Wasylishen, R. J. Chem. Phys. 1998, 108, 455.
21. McQuarrie, D. A. Statistical Mechanics; Harper & Row: New York, 1973.
22. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1991.
23. Steele, W. A. J. Chem. Phys. 1963, 38, 2404.
24. Huntress, W. T. Adv. Magn. Reson. 1970, 4, 1.
25. Woessner, D. E. J. Chem. Phys. 1962, 37, 647.
26. Favro, D. L. Phys. Rev. 1960, 119, 53.
27. Huntress, W. T. J. Chem. Phys. 1968, 48, 3524.
28. Steele, W. A. J. Mol. Liq. 1984, 29, 209.
29. Grant, D. M.; Brown, R. A. Relaxation of Coupled Spins from Rotational Diffusion. In Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M., Harris, R. K., Eds.; John Wiley & Sons: New York, 1995.
30. Steele, W. A. J. Chem. Phys. 1963, 38, 2411.
31. Steele, W. A. Adv. Chem. Phys. 1976, 34, 1.
32. Valiev, K. A.; Ivanov, E. N. Sov. Phys.-Usp. 1973, 16, 1.
33. Dolle, A.; Bluhm, T. Progr. Nucl. Magn. Reson. Spectrosc. 1989, 27, 175.
34. Beckmann, P. A. Phys. Rep. 1988, 171, 85.
35. Wallach, D.; Huntress, W. T. J. Chem. Phys. 1969, 50, 1219.
36. Gillen, K. T.; Noggle, J. H. J. Chem. Phys. 1970, 53, 801.
37. Kohlrausch, F. Pogg. Ann. 1863, 119, 337.
38. Williams, G.; Watts, D. C. Trans. Faraday Soc. 1970, 66, 80.
39. Lindsey, C. P.; Patterson, G. D. J. Chem. Phys. 1980, 73, 3348.
40. Bloembergen, N.; Purcell, E. M.; Pound, R. V. Phys. Rev. 1948, 73, 679.
41. Canet, D. Progr. Nucl. Magn. Reson. Spectrosc. 1989, 21, 237.
42. Neuhaus, D.; Williamson, M. The Nuclear Overhauser Effect in Structural and Confonnational Analysis; VCH Publishers: New York, 1989.
43. Klüner, R. P. Rotatorische Dynamik von Kohlenwasserstoffen in flüssiger Phase; Shaker-Verlag: Aachen, 1995.
44. Ertl, H.; Dullien, F. A. L. AIChE J. 1973, 19, 1215.
45. Patterson, G. D.; Griffiths, J. E. J. Chem. Phys. 1975, 63, 2406.
46. Lienin, S. F.; Brüschweiler, R.; Ernst, R. R. J. Magn. Reson. 1998, 131, 184.
47. Vogel, M.; Rössler, E. J. Phys. Chem. A 1998, 102, 2103.
48. Jorgensen, W. L.; Severance, D. L. J. Am. Chem. Soc. 1990, 112, 4768.
49. Müller-Plathe, F. Comput. Phys. Commun. 1993, 78, 77.
50. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Di Nola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
51. Müller-Plathe, F. Mol. Sim. 1996, 18, 133.
52. Müller-Plathe, F.; van Gunsteren, W. F. Polymer 1997, 38, 2259.
53. Gruhlke, P.; Dölle, A. J. Chem. Soc., Perkin Trans. 2 1998, 2159.
54. Dölle, A.; Bluhm, T. J. Chem. Soc., Perkin Trans. 2 1985, 1785.
55. Hardy, E. H.; Witt, R.; Dölle, A.; Zeidler, M. D. J. Magn. Reson. 1998, 134, 300.
56. Strub, H.; Beeler, A. J.; Grant, D. M.; Michl, J.; Cutts, P. W.; Zum, K. W. J. Am. Chem. Soc. 1983, 105, 3333.
57. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes. The Art of Scientific Computing; Cambridge University Press: Cambridge, 1989.