Predicting the phase diagram of a liquid crystal using the convex peg model and the semiempirical PM3 method

Journal of Physical Chemistry A

Volumn 106, Issue 43, 2002, Pages 10342-10349

  García Sánchez, Eduardo ^a   Martínez Richa, Antonio ^a   Villegas Gasca, José Antonio ^a   Mendoza Huizar, Luis Humberto ^a   Gil Villegas, Alejandro ^a,b  

^a UNIVERSITY OF GUANAJUATO   (Mexico)

^b INSTITUTO MEXICANO DEL PETRÓLEO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR THEORY;

COMPUTER SIMULATION; FREE ENERGY; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; PHASE DIAGRAMS; PHASE TRANSITIONS;

NEMATIC LIQUID CRYSTALS;

EID: 0037206745     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021453o     Document Type: Article

References (43)

1. Allen, M.P.; Wilson, M.R. J. Computer Aided Mol. Design 1989, 3, 335.
2. Frenkel, D.; Mulder, B.M. Mol. Phys. 1985, 55, 1171.
3. Frenkel, D.; Lekkerkerker, H.N.W.; Stroobants, A. Nature 1988, 332, 822.
4. McGrother; S.C.; Williamson, D.C.; Jackson, G. J. Chem. Phys. 1996, 104, 6755.
5. Onsager, L. Ann. N.Y. Acad. Sci. 1949, 51, 627.
6. Vroege, G.J.; Lekkerkerker, H.N.W. Rep. Prog. Phys. 1992, 55, 1241.
7. Parsons, J.D. Phys. Rev. A 1979, 19, 1225.
8. Lee, S.D. J. Chem. Phys. 1987, 87, 4972.
9. Lee, S.D. J. Chem. Phys. 1988, 89, 7036.
10. Camp, P.J.; Mason, C.P.; Allen, M.P.; Khare, A.A.; Kofke, D.A. J. Chem. Phys. 1996, 105, 2837.
11. Carnahan, N.F.; Starling, K.E. J. Chem. Phys. 1969, 51, 635.
12. Wertheim, M.S. J. Math. Phys. 1964, 5, 643.
13. Maier, W.; Saupe, A. Z. Naturf. 1958, 13, 564.
14. Alder, B.J.; Hetch, C.E. J. Chem. Phys. 1969, 50, 2032.
15. Alben, R. Mol. Cryst. Liq. Cryst. 1971, 13, 193.
16. Cotter, M.A. J. Chem. Phys. 1977, 66, 1098.
17. Gelbart, W.M.; Baron, B.A. J. Chem. Phys. 1977, 66, 207.
18. Linder, B.; Kromhout, R.A. J. Chem. Phys. 1995, 102, 6566.
19. Williamson, D.C. Mol. Phys. 1998, 95, 319.
20. Barker, J.A.; Henderson, D. J. Chem. Phys. 1967, 47, 2856.
21. Ponce, L.; Renon, H. J. Chem. Phys. 1976, 64, 638.
22. Gelbart, W.M.; Gelbart, A. Mol. Phys. 1977, 33, 1387.
23. Tjipto-Margo, B.; Evans, G.T. Mol. Phys. 1991, 74, 85.
24. Sambroski, A.; Evans, G.T. Mol. Phys. 1991, 80, 1257.
25. De Miguel, E.; Allen, M.P. Mol. Phys. 1992, 76, 1275.
26. Del Río, F.; Gil-Villegas, A. J. Phys. Chem. 1991, 95, 787.
27. Gil-Villegas, A.; del Río, F. Rev. Mex. Fis. 1993, 39, 526.
28. Gil-Villegas, A.; del Río, F.; Benavides, A.L. Fluid Phase Eq. 1996, 119, 97.
29. Barker, J.A.; Henderson, D. Rev. Mod. Phys. 1976, 48, 587.
30. Benavides, A.L.; del Río, F. Mol. Phys. 1989, 68, 983.
31. Del Río, F.; Lira, L. J. Chem. Phys. 1987, 87, 7179.
32. Benavides, A.L.; Alejandre, J.; del Río, F. Mol. Phys. 1991, 74, 321.
33. Williamson, D.C.; Jackson, G. Mol. Phys. 1994, 83, 603.
34. Levine, I.N., Ed. Quantum Chemistry; Prentice Hall: New York, 1991.
35. Stewart, J.J.P. J. Comput. Chem. 1989, 10, 209.
36. García, E.; Williamson, D.C.; Martinez-Richa, A. Mol. Phys. 2000, 98, 179.
37. Telo da Gama, M.M. Mol. Phys. 1984, 52, 585.
38. Telo da Gama, M.M. Observations, Predictions and Simulations of Phase Transitions in Complexes Fluids; Baus, M., Rull, L.F., Pyckaert, J.P., Eds.; Dordrecht: Kluwer, 1995, 243.
39. Cotter, M.A. Mol. Cryst. Liq. Cryst. 1983, 97, 29.
40. Baron, B.A.; Gelbart, W.M. J. Chem. Phys. 1977, 67, 5795.
41. Chandrasekhar, S. Liquid Crystals, 2nd ed; Cambridge University Press: New York, 1992.
42. Allen, M.P. Liquid Crystal 1990, 8, 499.
43. Van Duijneveldt, J.; Gil-Villegas, A.; Jackson, G.; Allen, M.P. J. Chem. Phys. 2000, 112, 9092.