Conformational distribution of n-hexane in a nematic liquid crystal obtained from nuclear spin dipolar couplings by Monte Carlo sampling

Journal of Physical Chemistry

Volumn 100, Issue 12, 1996, Pages 5098-5104

  Luzar, M ^a,b,c   Rosen, M E ^b,c,d   Caldarelli, S ^b,c,e  

^a UNIVERSITY OF LJUBLJANA   (Slovenia)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d UNIVERSITY OF MINNESOTA   (United States)

^e UNIVERSITY OF LAUSANNE   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; NEMATIC LIQUID CRYSTALS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY; SIMULATION;

BOND ROTATION; CONFORMATIONAL DISTRIBUTION; DIPOLAR COUPLINGS; HEXANE; ORIENTATIONS; ROTATIONAL ISOMERIC STATES MODEL; TORSIONAL POTENTIAL;

PARAFFINS;

EID: 0030100955     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953271i     Document Type: Article

References (25)

1. Baral, E. M.; Johnson, J. F. In Liquid Crystals and Plastic Crystals; Gray, G. W., Winson, P. A., Eds.; J. Wiley: London, 1974; Vol.2, Chapter 10.
2. Luckhurst, G. R., Gray, G. W., Eds. The Molecular Physics of Liquid Crystals; Academic Press: London, 1979.
3. Rosen, M. E.; Rucker, S. P.; Schmidt, C.; Pines, A. J. Phys. Chem. 1993, 97, 3858.
4. This definition of dipolar coupling differs from the alternative, more commonly used, definition in the literature by a factor of 2.
5. Flory, P. J. Statistical Mechanics of Chain Molecules; Wiley: New York, 1969.
6. Celebre, G.; Longeri, M.; Sicilia, E.; Emsley, J. W. Liq. Cryst. 1990, 7, 731.
7. Sinton, S. W.; Zax, D. B.; Murdoch, J. B.; Pines, A. Mol. Phys. 1984, 53, 333.
8. Photinos, D. J.; Samulski, E. T.; Terzis, A. F. J. Phys. Chem. 1992, 96, 6979.
9. Ryckaert, J. P.; Bellemans, A. Faraday Discuss. Chem. Soc. 1978, 66, 95.
10. Emsley, J. W.; Luckhurst, G. R. Mol. Phys. 1980, 41, 19.
11. Wiberg, K. B.; Murcko, M. A. J. Am. Chem. Soc. 1988, 10, 8029, and references therein.
12. Luckhurst, G. R.; Zanoni, C.; Nordion, P. L.; Segre, U. Mol. Phys. 1975, 30, 1345.
13. Emsley, J. W.; Luckhurst, G. R.; Stockley, C. P. Proc. R. Soc. London. Ser. A 1982, 381, 117.
14. Photinos, D. J.; Samulski, E. T.; Toriumi, H. J. Phys. Chem. 1990, 94, 4688
15. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J. Chem. Phys. 1953, 21, 1087.
16. Binder, K; Heermann, D. W. Monte Carlo Simulations in Statistical Physics; Springer-Verlag: Berlin, Heidelberg, 1988.
17. Gray, C. G.; Gubbins, K. E. Theory of Molecular Fluids; Clarendon: Oxford, U.K., 1984; Vol. 1, p 145.
18. Ryckaert, J. P. In Computer Simulation in Material Science; Meyer, M., Pontikis, V., Eds.; NATO ASI Series E; Kluwer: Dordrecht, 1991; Vol. 205, p 43.
19. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Clarendon: Oxford, 1987.
20. James, J. Function Minimizations. Proceedings of the 1972 CERN Computing and Data Processing School; Pertisau, 1972.
21. Lotric, U. Diploma Work, University of Ljubljana, Ljubljana, Slovenia, 1994.
22. Rosen, M. E. NMR Studies of Molecules in Liquid Crystals and Graphite. PhD Thesis, University of California, Berkeley, 1992.
23. Photinos, D. J.; Janik Poliks B.; Samulski, E. T.; Terzis, A. F.; Toriumi, H. Mol. Phys. 1991, 72, 333.
24. Gochin, M.; Pines, A.; Rosen, M. E.; Rucker, S. P.; Schmidt, C. Mol Phys. 1990, 69, 671.
25. Alejandre, J.; Emsley, J. W.; Tildesley, D. J.; Carlson, P. J. Chem. Phys. 1994, 101, 7027.