Molecular dynamics simulation of a micellar system: 2,3,6,7,10,11-hexakis(1,4,7-trioxaoctyl)triphenylene in water

Journal of Physical Chemistry

Volumn 100, Issue 30, 1996, Pages 12162-12171

  Bast, Tim ^a   Hentschke, Reinhard ^a  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTIONS; INTERFACES (MATERIALS); MOLECULAR DYNAMICS; SIMULATION;

EFFECTIVE MICELLAR DIAMETER; MICELLE SIZE DISTRIBUTION; TRIOXAOCTYLTRIPHENYLENE;

MICELLES;

EID: 0030197293     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953790l     Document Type: Article

References (41)

1. Gelbart, W. M., Ben-Shaul, A., Roux, D., Eds. Micelles, Membranes, Microemulsions and Monolayers; Springer: New York, 1994.
2. Taylor, M. P.; Herzfeld, J. J. Phys.: Condens. Matter 1993, 5, 2651.
3. McMullen, W. E.; Gelbart, W. M.; Ben-Shaul, A. J. Chem. Phys. 1985, 82, 5616.
4. Odijk, T. J. Phys. 1987, 48, 125.
5. Hentschke, R. Liq. Cryst. 1991, 10, 691.
6. van der Schoot, P.; Cates, M. E. Europhys. Lett. 1994, 25, 515.
7. Böcker, J.; Brickmann, J.; Bopp, P. J. Phys. Chem. 1994, 98, 712.
8. Rector, D. R.; van Swol, F.; Henderson, J. R. Mol. Phys. 1994, 82, 1009.
9. Laaksonen, L.; Rosenholm, J. B. Chem. Phys. Lett. 1993, 215, 429.
10. Shelley, J. C.; Sprik, M.; Klein, M. L. Langmuir 1992, 9, 916.
11. Karaborni, S.; Esselink, K.; Hilbers, P. A. J.; Smit, B.; Karthäuser, J.; van Os, N. M.; Zana, R. Science 1994, 266, 254.
12. Boden, N.; Bushby, R. J.; Hardy, C. J. Phys. Lett. Paris 1985, 46, L 325.
13. Boden, N.; Bushby, R. J.; Hardy, C.; Sixl, F. Chem. Phys. Lett. 1986, 123, 359.
14. Boden, N.; Bushby, R. J.; Jolly, K. W.; Holmes, M.; Sixl, F. Mol. Crystallogr. Liq. Crystallogr. 1987, 152, 37.
15. Ferris, L. M. Ph.D. Thesis, University of Leeds, 1989.
16. Edwards, P. J. B. Ph.D. Thesis, University of Leeds, 1993.
17. Hubbard, J.; Boden, N. In preparation, 1995.
18. Helfrich, J.; Hentschke, R.; Apel, U. M. Macromolecules 1994, 27, 472.
19. Amber 4.0: Pearlman, D. A.; Case, D. A.; Caldwell, J. C.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. Molecular Dynamics Simulation Package, University of California, San Francisco, 1991.
20. Ryckaert, J. P.; Cicotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327.
21. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Oxford University: Oxford, 1987.
22. Jorgensen, W. L.; Tirado-Rives, J. J. Am. Chem. Soc. 1988, 110, 1657.
23. Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; Profeta, S.; Weiner, P. J. Am. Chem. Soc. 1984, 106, 765.
24. Dewar, J. D.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
25. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269.
26. Polygraf, Version 3.0. Molecular Dynamics Simulation Software, Molecular Simulations Inc., 1992.
27. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
28. Riddick, J. A.; Bunger, W. B.; Sakano, T. K. Organic Solvents; John Wiley & Sons: New York, 1986.
29. Schäfer, K., Ed. Landolt-Börnstein, Vol. 5: Eigenschaften der Materie in ihren Aggregatzuständen; Springer: Berlin, Heidelberg, New York, 1969.
30. Karim, O. A.; Haymet, A. D. J. Chem. Phys. Lett. 1987, 138, 531.
31. Jorgensen, W.; Chandrasekhar, J.; Madura, J.; Impey, R.; Klein, M. J. Chem. Phys. 1983, 79, 926.
32. Stillinger, F. H.; Rahman, A. J. Chem. Phys. 1974, 60, 1545.
33. Rick, S. W.; Stuart, S. J.; Berne, B. J. J. Chem. Phys. 1994, 101, 6141.
34. Zhu, S.; Singh, S.; Robinson, G. W. J. Chem. Phys. 1991, 95, 2791.
35. Insight, Version 2.0, Molecular Dynamics Simulation Software, Biosym Technologies, 1989.
36. Landau, L. D.; Lifshitz, E. M. Statistische Physik, Teil 1; Akademie Verlag: Berlin, 1979; Vol. 5.
37. Mattice, W. L.; Suter, U. W., Eds. Conformational Theory of Large Molecules; John Wiley & Sons: New York, 1994.
38. van Gunsteren, W. F.; Berendsen, H. J. C. J. Comp.-Aid. Mol. Des. 1987, 1, 171.
39. Kang, Y. K.; Nemethy, G.; Scheraga, H. A. J. Phys. Chem. 1987, 91, 4110.
40. Cabani, S.; Gianni, P.; Mollica, V.; Lepori, L. J. Solution Chem. 1981, 10, 563.
41. Kang, Y. K.; Nemethy, G.; Scheraga, H. A. J. Phys. Chem. 1987, 91, 4105.