Atomistic simulations of liquid crystal mixtures of alkoxy substituted phenylpyrimidines 2PhP and PhP14

Journal of Chemical Physics

Volumn 136, Issue 12, 2012, Pages

  Yan, Fangyong ^a,b   Earl, David J ^b,c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF PITTSBURGH   (United States)

^c Harrow School   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC SITES; ATOMISTIC SIMULATIONS; CONCENTRATION-DEPENDENT; LIQUID CRYSTAL MIXTURES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LENGTH; NEMATIC PHASIS; SIMULATION TIME; SMECTIC A PHASE; SMECTIC C; SMECTIC-A; TILT ANGLE;

AROMATIC COMPOUNDS; LIQUID CRYSTALS; MOLECULAR DYNAMICS; PHASE DIAGRAMS; PHASE STABILITY;

BINARY MIXTURES;

EID: 84859541946     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3692731     Document Type: Article

References (63)

1. N. Kapernaum, C. S. Hartley, J. C. Roberts, R. P. Lemieux, and F. Giesselmann Beilstein, J. Org. Chem. 5, 65 (2009). 10.3762/bjoc.5.65
2. D. Dutta, H. Fruitwala, A. Kohli, and R. A. Weiss, Polym. Eng. Sci. 30, 1005 (1990). 10.1002/pen.760301704
3. P. J. Collings, and M. Hird, Introduction to Liquid Crystals Chemistry and Physics (Taylor Francis, London, 1997).
4. P. G. de Gennes, Physics of Liquid Crystals (Oxford University Press, 1993).
5. M. Schadt, Annu. Rev. Mater. Sci. 27, 305 (1997). 10.1146/annurev.matsci. 27.1.305
6. R. P. Lemieux, Acc. Chem. Res. 34, 845 (2001). 10.1021/ar9901164 (Pubitemid 33104938)
7. R. Eelkema and B. L. Feringa, Org. Biomol. Chem. 4, 3729 (2006). 10.1039/b608749c (Pubitemid 44536083)
8. M. R. Wilson, Int. Rev. Phys. Chem. 24, 421 (2005). 10.1080/ 01442350500361244
9. C. Zannoni, J. Mater. Chem. 11, 2637 (2001). 10.1039/b103923g (Pubitemid 33117505)
10. C. M. Care and D. J. Cleaver, Rep. Prog. Phys. 68, 2665 (2005). 10.1088/0034-4885/68/11/R04 (Pubitemid 41454535)
11. G. Cinacchi, Y. Martinez-Raton, L. Mederos, and E. Velasco, Mol. Cryst. Liq. Cryst. 465, 121 (2007). 10.1080/15421400701205651 (Pubitemid 46630883)
12. T. Koda and H. Kimura, J. Phys. Soc. Jpn. 63, 984 (1994). 10.1143/JPSJ.63.984
13. A. Stroobants, Phys. Rev. Lett. 69, 2388 (1992). 10.1103/PhysRevLett.69. 2388
14. G. Cinacchi, L. Mederos, and E. Velasco, J. Chem. Phys. 121, 3854 (2004). 10.1063/1.1774153
15. P. J. Camp and M. P. Allen, Physica A 229, 410 (1996). 10.1016/0378-4371(96)00050-7
16. A. Galindo, A. J. Haslam, S. Varga, G. Jackson, A. G. Vanakaras, D. J. Photinos, and D. A. Dunmur, J. Chem. Phys. 119, 5216 (2003). 10.1063/1.1598432
17. T. Koda, A. Nishioka, and S. Ikeda, J. Phys.: Condens. Matter 17, 2875 (2005). 10.1088/0953-8984/17/31/014 (Pubitemid 41067778)
18. S. V. Savenko and M. Dijkstra, J. Chem. Phys. 124, 234902 (2006). 10.1063/1.2202853 (Pubitemid 43938922)
19. G. A. Vliegenthart and H. N. W. Lekkerkerker, J. Chem. Phys. 111, 4153 (1999). 10.1063/1.479713
20. Z. Dogic, D. Frenkel, and S. Fraden, Phys. Rev. E 62, 3925 (2000). 10.1103/PhysRevE.62.3925
21. P. J. Camp, M. P. Allen, P. G. Bolhuis, and D. Frenkel, J. Chem. Phys. 106, 9270 (1997). 10.1063/1.474012
22. R. A. Bemrose, C. M. Care, D. J. Cleaver, and M. P. Neal, Mol. Phys. 90, 625 (1997). 10.1080/002689797172345
23. M. A. Bates and G. R. Luckhurst, Computer Simulation of Liquid Crystal Phases Formed by Gay-Berne Mesogens (Springer, New York, 1993).
24. J. G. Gay and B. J. Berne, J. Chem. Phys. 74, 3316 (1981). 10.1063/1.441483
25. M. R. Wilson, J. Chem. Phys. 107, 8654 (1997). 10.1063/1.475017
26. F. Yan and D. J. Earl, Soft Matter 7, 10266 (2011). 10.1039/c1sm06178j
27. B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, J. Chem. Theory Comput. 4, 435 (2008). 10.1021/ct700301q
28. D. L. Cheung, S. J. Clark, and M. R. Wilson, Phys. Rev. E. 65, 051709 (2002). 10.1103/PhysRevE.65.051709 (Pubitemid 40606783)
29. I. Cacelli, L. D. Gaetani, G. Prampolini, and A. Tani, J. Phys. Chem. B 111, 2130 (2007). 10.1021/jp065806l
30. R. Berardi, L. Muccioli, S. Orlandi, M. Ricci, and C. Zannoni, Chem. Phys. Lett. 389, 373 (2004). 10.1016/j.cplett.2004.03.119
31. M. Cacelli, G. Prampolini, and A. Tani, J. Phys. Chem. A 108, 10336 (2004). 10.1021/jp047693g
32. C. Amovilli, I. Cacelli, S. Campanile, and G. Prampolini, J. Chem. Phys. 117, 3003 (2002). 10.1063/1.1494799 (Pubitemid 34962487)
33. P. Pecheanu and N. M. Cann, Phys. Rev. E 81, 041704 (2010). 10.1103/PhysRevE.81.041704
34. M. R. Wilson and M. P. Allen, Mol. Cryst. Liq. Cryst. 198, 465 (1991). 10.1080/00268949108033422
35. M. R. Wilson and M. P. Allen, Liq. Cryst. 12, 157 (1992). 10.1080/02678299208029045
36. M. J. Cook and M. R. Wilson, Mol. Cryst. Liq. Cryst. 363, 181 (2001). 10.1080/10587250108025268
37. J. Pelaez and M. R. Wilson, Phys. Rev. Lett. 97, 267801 (2006). 10.1103/PhysRevLett.97.267801 (Pubitemid 46153819)
38. R. Berardi, L. Muccioli, and C. Zannoni, ChemPhysChem 5, 104 (2004). 10.1002/cphc.200300908
39. D. L. Cheung, S. J. Clark, and M. R. Wilson, J. Chem. Phys. 121, 9131 (2004). 10.1063/1.1802231
40. A. Pizzirusso, M. Savini, L. Muccioli, and C. Zannoni, J. Mater. Chem. 21, 125 (2011). 10.1039/c0jm01284j
41. Y. Lansac, M. A. Glaser, N. A. Clark, and O. D. Lavrentovich, Nature (London) 398, 54 (1999). 10.1038/17995 (Pubitemid 29124464)
42. J. Pelaez and M. R. Wilson, Phys. Chem. Chem. Phys. 9, 2968 (2007). 10.1039/b614422e
43. T. J. Sluckin, Liq. Cryst. 6, 111 (1989). 10.1080/02678298908027327
44. D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, and H. J. C. Berendsen, J. Chem. Theory Comput. 26, 1701 (2005). 10.1002/jcc.20291 (Pubitemid 43076182)
45. E. Lindahl, B. Hess, and D. van der Spoel, J. Mol. Model. 7, 306 (2001). 10.1007/s001340100926 (Pubitemid 32480509)
46. H. J. C. Berendsen, D. van der Spoel, and R. van Drunen, Comput. Phys. Commun. 91, 43 (1995). 10.1016/0010-4655(95)00042-E
47. J. P. Rychaert and A. Bellemans, Chem. Phys. Lett. 30, 123 (1975). 10.1016/0009-2614(75)85513-8
48. B. Hess, J. Chem. Theory Comput. 4, 116 (2008). 10.1021/ct700200b
49. U. Essman, L. Perela, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995). 10.1063/1.470117
50. S. Nosé, Mol. Phys. 52, 255 (1984). 10.1080/00268978400101201
51. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
52. M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981). 10.1063/1.328693 (Pubitemid 12456820)
53. I. Haller, Prog. Solid State Chem. 10, 103 (1975). 10.1016/0079-6786(75) 90008-4
54. E. Kuprusevicius, R. Edge, H. Gopee, A. N. Cammidge, E. J. L. McInnes, M. R. Wilson, and V. S. Oganesyan, Chem.-Eur. J. 16, 11558 (2010). 10.1002/chem.201001439
55. A. J. McDonald and S. Hanna, J. Chem. Phys. 124, 164906 (2004). 10.1063/1.2193154
56. S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, and P. Weiner, J. Am. Chem. Soc. 106, 765 (1984). 10.1021/ja00315a051
57. C. W. Cross and B. M. Fung, J. Chem. Phys. 101, 6839 (1994). 10.1063/1.468313
58. R. Zhou, Proc. Natl. Acad. Sci. U.S.A. 100, 13280 (2003). 10.1073/pnas.2233312100 (Pubitemid 37444733)
59. J. W. Pitera and W. Swope, Proc. Natl. Acad. Sci. U.S.A. 100, 7587 (2003). 10.1073/pnas.1330954100 (Pubitemid 36760013)
60. M. P. Fontana and B. Rosi, Phys. Rev. A 33, 4132 (1986). 10.1103/PhysRevA.33.4132
61. S. Diele, Ber. Bunsen-Ges. Phys. Chem. 97, 1326 (1993).
62. J. C. Roberts, N. Kapernaum, F. Giesselmann, and R. P. Lemieux, J. Am. Chem. Soc. 130, 13842 (2008). 10.1021/ja805672q
63. N. Kapernaum, C. S. Hartley, J. C. Roberts, F. Schoerg, D. Krueerke, R. P. Lemieux, and F. Giesselmann, Chem. Phys. Chem. 11, 2099 (2010). 10.1002/cphc.201000243