Configurational temperature and local properties of the anisotropic Gay-Berne liquid crystal model: Applications to the isotropic liquid/vapor interface and isotropic/nematic transition

Journal of Chemical Physics

Volumn 134, Issue 3, 2011, Pages

  Ghoufi, Aziz ^a   Morineau, Denis ^a   Lefort, Ronan ^a   Malfreyt, Patrice ^b  

^a UNIVERSITÉ DE RENNES 1   (France)

^b UNIVERSITÉ CLERMONT AUVERGNE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; INTELLIGENT SYSTEMS; LIQUID CRYSTALS; THERMOSTATS;

CONFIGURATIONAL TEMPERATURE; GAY-BERNE POTENTIALS; ISOTROPIC-NEMATIC TRANSITIONS; LIQUID/VAPOR INTERFACES; MECHANICAL EQUILIBRIUM; MOLECULAR SIMULATIONS; STATISTICAL ENSEMBLES; THERMAL EQUILIBRIUMS;

MONTE CARLO METHODS;

ANISOTROPY; ARTICLE; CHEMISTRY; LIQUID CRYSTAL; MOLECULAR DYNAMICS; MONTE CARLO METHOD; TEMPERATURE;

ANISOTROPY; LIQUID CRYSTALS; MOLECULAR DYNAMICS SIMULATION; MONTE CARLO METHOD; TEMPERATURE;

EID: 79551621671     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3516519     Document Type: Article

References (37)

1. F. Goujon, P. Malfreyt, J. M. Simon, A. Boutin, B. Rousseau, and A. H. Fuchs, J. Chem. Phys. 121, 12559 (2004). 10.1063/1.1819868 (Pubitemid 41041611)
2. C. Ibergay, A. Ghoufi, F. Goujon, P. Ungerer, A. Boutin, B. Rousseau, and P. Malfreyt, Phys. Rev. 75, 051602 (2007). 10.1103/PhysRevA.75.051602 (Pubitemid 47014599)
3. H. Rugh, Phys. Rev. Lett. 78, 772 (1997). 10.1103/PhysRevLett.78.772
4. G. Ayton, O. G. Jepps, and D. J. Evans, Mol. Phys. 96, 915 (1999). 10.1080/00268979909483031
5. B. Butler, G. Ayton, O. Jepps, and D. Evans, J. Chem. Phys. 109, 6519 (1998). 10.1063/1.477301 (Pubitemid 128678277)
6. A. Ghoufi, F. Goujon, V. Lachet, and P. Malfreyt, Phys. Rev. E 77, 031601 (2008). 10.1103/PhysRevE.77.031601 (Pubitemid 351415850)
7. J. Delhommelle and J. Petravic, J. Chem. Phys. 118, 2783 (2003). 10.1063/1.1535213
8. J. Delhommelle and D. J. Evans, J. Chem. Phys. 115, 43 (2001). 10.1063/1.1376628 (Pubitemid 32639794)
9. K. P. Travis and C. Braga, J. Chem. Phys. 128, 014111 (2008). 10.1063/1.2815768
10. M. P. Allen, J. Phys. Chem. B 110, 3823 (2006). 10.1021/jp055119e
11. A. Ghoufi and P. Malfreyt, Phys. Rev. E 82, 016706 (2010). 10.1103/PhysRevE.82.016706
12. J. Delhommelle and D. J. Evans, J. Chem. Phys. 114, 6229 (2001). 10.1063/1.1355999 (Pubitemid 32419601)
13. J. Delhommelle and D. J. Evans, J. Chem. Phys. 114, 6236 (2001). 10.1063/1.1356000 (Pubitemid 32419602)
14. J. Delhommelle and D. J. Evans, Mol. Phys. 100, 2857 (2002). 10.1080/00268970210145320 (Pubitemid 35446178)
15. J. G. Gay and B. J. Berne, J. Chem. Phys. 74, 3316 (1981). 10.1063/1.441483
16. Q. Ji, R. Lefort, R. Busselez, and D. Morineau, J. Chem. Phys. 130, 234501 (2009). 10.1063/1.3148889
17. M. Bates and G. Luckhurst, J. Chem. Phys. 104, 6696 (1996). 10.1063/1.471387
18. M. A. Bates and G. Luckhurst, J. Chem. Phys. 110, 7087 (1999). 10.1063/1.478563
19. M. K. Chalam, K. E. Gubbins, E. de Miguel, and L. F. Rull, Mol. Sim. 7, 357 (1991). 10.1080/08927029108022462
20. P. A. Golubkov and P. Ren, J. Chem. Phys. 125, 064103 (2006). 10.1063/1.2244553
21. O. G. Jepps, G. Ayton, and D. J. Evans, Phys. Rev. E 62, 4757 (2000). 10.1103/PhysRevE.62.4757
22. A. A. Chialvo, J. Simonson, P. Cummings, and P. Kusalik, J. Chem. Phys. 114, 6514 (2001). 10.1063/1.1357792 (Pubitemid 32419524)
23. A. Baranyai, J. Chem. Phys. 112, 3964 (2000). 10.1063/1.480995
24. M. R. Wilson, M. P. Allen, M. A. Warren, A. Sauron, and W. Smith, J. Compt. Chem. 18, 478 (1997). 10.1002/(SICI)1096-987X(199703)18:4478::AID-JCC33. 0.CO;2-Q
25. J. Irving and J. Kirkwood, J. Chem. Phys. 18, 817 (1950). 10.1063/1.1747782
26. J. S. Rowlinson and B. Widom, Molecular Theory of Capillarity (Clarendon, Oxford, 1982).
27. J. P. R. B. Walton, D. J. Tildesley, J. S. Rowlinson, and J. R. Henderson, Mol. Phys. 48, 1357 (1983). 10.1080/00268978300100971
28. J. P. R. B. Walton and K. E. Gubbins, Mol. Phys. 55, 679 (1985). 10.1080/00268978500101631
29. J. G. Kirkwood and F. P. Buff, J. Chem. Phys. 17, 338 (1949). 10.1063/1.1747248
30. A. Harasima, Adv. Chem. Phys. 1, 203 (1958). 10.1002/9780470143476.ch7
31. F. Biscay, A. Ghoufi, F. Goujon, V. Lachet, and P. Malfreyt, J. Chem. Phys. 130, 184710 (2009). 10.1063/1.3132708
32. E. M. del Rio and E. de Miguel, Phys. Rev. E 55, 2916 (1997). 10.1103/PhysRevE.55.2916
33. W. Hoover, Phys. Rev. A 31, 1965 (1985). 10.1103/PhysRevA.31.1695
34. D. Fincham, Mol. Sim. 8, 165 (1992). 10.1080/08927029208022474
35. M. E. Velsquez, A. Gama-Goicochea, M. Gonzalez-Melchor, M. Neria, and J. Alejandre, J. Chem. Phys. 124, 084104 (2006). 10.1063/1.2166377
36. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Clarendon, Oxford, 1989).
37. S. J. Mills, C. M. Care, M. P. Neal, and D. J. Cleaver, Phys. Rev. E 58, 3284 (1998). 10.1103/PhysRevE.58.3284