Atomistic computer simulation and experimental study on the dynamics of the n-cyanobiphenyls mesogenic series

Journal of Physical Chemistry B

Volumn 112, Issue 32, 2008, Pages 9777-9786

  Cifelli, Mario ^a   De Gaetani, Luca ^a   Prampolini, Giacomo ^a   Tani, Alessandro ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER NETWORKS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

ATOMISTIC MOLECULAR-DYNAMICS; CYANOBIPHENYLS; DYNAMIC PROPERTIES; STATE POINTS;

DYNAMICS;

EID: 50549100305     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp802935q     Document Type: Article

References (81)

1. Advances in the Computer Simulations of Liquid Crystals; Pasini, P., Zannoni, C. Eds.; NATO Advanced Study Institute Series C545; Kluwer: Dordrecht, The Netherlands, 2000.
2. Computer Simulations of Liquid Crystals and Polymers; Pasini, P., Zannoni C., Zumer, S. Eds.; NATO Advanced Study Institute Series 177; Kluwer: Dordrecht, The Netherlands, 2005.
3. Hautpmann, S.; Mosell, T.; Reiling, S.; Brickmann, J. J. Chem. Phys. 1996, 208, 57.
4. Yakovenko, S.; Muravski, A.; Eikelschulte, F.; Geiger, A. Liq. Cryst. 1998, 24, 657.
5. Cacelli, I.; Campanile, S.; Prampolini, G.; Tani, A. J. Chem. Phys. 2002, 117, 448.
6. Cheung, D. L.; Clark, S. J.; Wilson, M. R. Chem. Phys. Lett. 2002, 356, 140.
7. Crain, J.; Komolkin, A. Adv. Chem. Phys. 1999, 109, 39.
8. Care, C.; Cleaver, D. Rep. Prog. Phys. 2005, 68, 2665.
9. Wilson, M. Int. Rev. Phys. Chem. 2005, 24, 421.
10. Capar, M.; Cebe, E. Phys. Rev. E 2006, 73, 061711.
11. Capar, M.; Cebe, E. J. Comput. Chem. 2007, 28, 2140.
12. Peláez, J.; Wilson, M. Phys. Chem. Chem. Phys. 2007, 9, 2968.
13. Tiberio, G.; Muccioli, L.; Berardi, R.; Zannoni, C. ChemPhysChem, accepted for publication, 2008.
14. Berardi, R.; Muccioli, L.; Zannoni, C. ChemPhysChem. 2004, 5, 104.
15. Cacelli, I.; Prampolini, G.; Tani, A. J. Phys. Chem. B 2005, 109, 3531.
16. Cacelli, I.; De Gaetani, L.; Prampolini, G.; Tani, A. J. Phys. Chem. B 2007, 111, 2130.
17. Gray, G.; Herrison, K.; Constant, J.; Hulme, D.; Kirton, J.; Raynes, E. Liquid Crystals and Ordered Fluids; Johnson, J. F., Porter, R. S. Eds.; Plenum Press: New York, 1974.
18. deGennes, P.; Prost, J. The Physics of Liquid Crystals, 2nd ed.; Oxford University Press: Oxford, 1993.
19. Chandrasekhar, S. Liquid Crystals; Cambridge University Press: Cambridge, 1977.
20. Collings, P.J. Liquid Crystals: Nature's Delicate Phase of Matter; Princeton University Press: Princeton, NJ, 1990.
21. Collings, P.; Hird, M. Introduction to Liquid Crystals Chemistry and Physics; Taylor & Francis: London, 1997.
22. Cacelli, I.; De Gaetani, L.; Prampolini, G.; Tani, A. Mol. Cryst. Liq. Cryst. 2007, 465, 175.
23. Bizzarri, M.; Cacelli, I.; Prampolini, G.; Tani, A. J. Phys. Chem. A 2004, 108, 10336.
24. Amovilli, C.; Cacelli, I.; Campanile, S.; Prampolini, G. J. Chem. Phys. 2002, 117, 3O03.
25. Amovilli, A.; Cacelli, I.; Cinacchi, G.; De Gaetani, L.; Prampolini, G.; Tani, A. Theor. Chem. Acc. 2007, 117, 885.
26. Gray, G. W.; Mosley, A. J. Chem. Soc., Perkin Trans. 2 1976, 1, 97.
27. Béguin, A.; Billard, J.; Bonamy, F.; Buisine, J.; Cuivalier, P.; Dubois, J.; Barny, P. L. Mol. Cryst. Liq. Cryst. 1984, 115, 119.
28. Ojha, D.; Kumar, D.; Pisipati, V. Cryst. Res. Technol. 2002, 37, 881.
29. Karat, P.; Madhusadana, N. Mol. Cryst. Liq. Cryst. 1976, 36, 51.
30. Karat, P.; Madhusadana, N. Mol. Cryst. Liq. Cryst. 1977, 90, 255.
31. Marinelli, M.; Mercuri, F.; Zammit, U.; Scudieri, F. Phys. Rev. E 1998, 58, 5860.
32. Jadzin, J.; Lech, R. D. T.; Czechowski, G. J. Chem. Eng. Data 2001, 46, 110.
33. Siedler, L.; Hyde, A.; Petrick, R.; Leslie, F. Mol. Cryst. Liq. Cryst. 1983, 90, 255.
34. Kobinata, S.; Kobayashi, T.; Yoshida, H.; Chandani, A.; Maeda, S. J. Mol. Struct. 1986, 146, 373.
35. De Gaetani, L.; Prampolini, G.; Tani, A. J. Phys. Chem. B 2006, 110, 2847.
36. Zakharov, A. Phys. Lett. A 1994, 193, 471.
37. Nemstov, V. Theor. Math. Phys. 1975, 25, 118.
38. Zakharov, A. Phys. Solid State 1998, 40, 1765.
39. Fialkowski, M. Phys. Rev. E 1998, 58, 1955.
40. De Gaetani, L.; Prampolini, G.; Tani, A. J. Phys. Chem. B 2007, 111, 7473.
41. De Gaetani, L.; Prampolini, G.; Tani, A. J. Chem. Phys., 2008, 128, 194501.
42. Paschen, D.; Geiger, A. MOSCITO 3.9; University of Dortmund: Dortmund, Germany, 2000.
43. Sandmann, M.; Wurflinger, A. Z. Naturforsch., A: Phys. Sci. 1998, 53, 233.
44. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
45. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 55, 3336.
46. Allen, M.; Tildesley, D. Computer Simulation of Liquids; Clarendon: Oxford, 1987.
47. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089.
48. Essmann, U.; Perera, L.; Berkowitz, M.; Darden, A.; Lee, H.; Pedersen, L. J. Chem. Phys. 1995, 103, 8577.
49. The Molecular Dynamics of Liquid Crystals; Luckhurst, G. R., Veracini, C. A. Eds.; NATO Advanced Study Institute Series C431; Kluwer: Dordrecht, The Netherlands, 1994.
50. Steele, W. A. J. Chem. Phys. 1963, 38, 2404.
51. Hansen, J.; McDonals, I. R. Theory of Simple Liquids; Academic Press: New York, 1986.
52. Dvinskikh, S.; Furó, I. Russ. Chem. Rev. 2006, 75, 568.
53. Cifelli, M.; McDonald, P. J.; Veracini, C. A. Phys. Chem. Chem. Phys. 2004, 6, 4701.
54. Kimmich, R.; Fischer, E.; Callaghan, P.; Fatkullin, N. J. Magn. Reson., Ser. A 1995, 117, 53.
55. Mills, R. J. Phys. Chem. 1973, 77, 685.
56. Sandmann, M.; Hamann, F.; Wurflinger, A. Z. Naturforsch., A: Phys. Sci. 1997, 52, 739.
57. Sandmann, M.; Wurflinger, A. Z. Naturforsch., A: Phys. Sci. 1998, 53, 787.
58. Cang, H.; Novikov, V. N.; Fayer, M. D. J. Chem. Phys. 2003, 119, 10421.
59. Drodz-Rzoska, A. Phys. Rev. E 2006, 73, 022501.
60. Hansen, J.; McDonald, I. Theory of Simple Liquids; Academic Press: New York, 1986.
61. Balucani, U.; Zoppi, M. Dynamics of the Liquid State; Oxford Science Publications: Oxford, 1994.
62. Dvinskikh, S. V.; Furo, I. J. Chem. Phys. 2001, 115, 1946.
63. Dvinskikh, S. V.; Furo, I.; Zimmermann, H.; Maliniak, A. Phys. Rev. E 2002, 65, 061701.
64. Harris, K.; Trappeniers, N. Physica A 1980, 104, 262.
65. Dymond, J.; Harris, K. Mol. Phys. 1992, 75, 461.
66. Harris, K.; Alexander, J.; Goscinska, T. Mol. Phys. 1993, 78, 235.
67. Krüger, G. J. Phys. Rep. 1982, 82, 229.
68. Kim, M. J.; Cardwell, K.; Khitrin, A. K. J. Chem. Phys. 2004, 120, 11327.
69. Miljkovic, L.; Thompson, T.; Pintar, M.; Blinc, R.; Zupancic. I. Chem. Phys. Lett. 1976, 38, 15.
70. Noack, F. Mol. Cryst. Liq. Cryst. 1984, 113, 247.
71. Calucci, L.; Geppi, M. J. Chem. Inf. Comput. Sci. 2001, 41, 1006.
72. Catalano, D.; Cifelli, M.; Geppi, M.; Veracini, C. J. Phys. Chem. A 2001, 105, 34.
73. Dong, R. Phys. Rev. E 1998, 57, 4316.
74. Dong, R. J. Chem. Phys. 1988, 88, 3962.
75. Dong, R.; Richards, G. Chem. Phys. Lett. 1992, 200, 541.
76. Bömer, R.; Ngai, K.; Angel, C.; Plazek, D. J. Chem. Phys. 1993, 99, 4201.
77. Götze, W.; Sjögren. L. Rep. Prog. Phys. 1992, 55, 241.
78. Das, S. P. Rev. Mod. Phys. 2004, 76, 785.
79. Zakharov, A.; Komolkin, A. V.; Maliniak, A. Phys. Rev. E 1999, 59, 6802.
80. Cacelli, I.; Lami, C. F.; Prampolini, G. J. Comput. Chem. accepted for publication. 2008.
81. Cacelli, I.; Cimoli, A.; De Gaetani, L.; Prampolini, G.; Tani, A. Manuscript in preparation.