Theoretical Chemistry Accounts

, Volume 118, Issue 1, pp 203–210 | Cite as

A computer simulation of model discotic dimers

  • Isabella Miglioli
  • Luca Muccioli
  • Silvia Orlandi
  • Matteo Ricci
  • Roberto Berardi
  • Claudio ZannoniEmail author
Regular Article


We set up a model for discotic liquid crystal dimers and study, by means of Monte Carlo simulations, their phase behaviour and self–assembling properties, in comparison with the simpler monomeric case. Each discotic dimer is described by two oblate Gay–Berne ellipsoids connected by a flexible spacer, modelled by a harmonic “spring” of three different lengths. We find that dimerization in general yields produces a significant change on the phase behaviour, with an increase of the columnar–nematic transition temperature, a widening of the nematic region and the apparent suppression of the crystalline phase in favour of the columnar phase up to very low temperatures. Longer spacers prove to ease the formation of columns and to increase the orientational order.


Monte Carlo Triphenylenes Gay–Berne Columnar phase Liquid crystals 


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  1. 1.
    Wan W, Monobe H, Tanaka Y, Shimizu Y (2003). Liq Cryst 30:571CrossRefGoogle Scholar
  2. 2.
    Kumar S (2006). Chem Soc Rev 35:83CrossRefGoogle Scholar
  3. 3.
    Kumar S (2004). Liq Cryst 31:1037CrossRefGoogle Scholar
  4. 4.
    Brunsveld L, Folmer BJB, Meijer EW (2000). MRS Bull 25:49Google Scholar
  5. 5.
    Bushby RJ, Lozman OR (2002). Curr Opin Colloid Interface Sci 7:343CrossRefGoogle Scholar
  6. 6.
    Muccioli L, Berardi R, Orlandi S, Ricci M, Zannoni C (2006) Theor Chem Acc. DOI: 10.1007/s(X)214-006-0229-7Google Scholar
  7. 7.
    Lemaur V, da Silva Filho DA, Coropceanu V, Lehmann M, Geerts Y, Piris J, Debije MG, van de Craats AM, Senthilkumar K, Siebbeles LDA, Warman JM, Brédas JL, Cornil J (2004). J Am Chem Soc 126:3271CrossRefGoogle Scholar
  8. 8.
    Perova TS, Jagdish KV (2004). Adv Mater 7:919Google Scholar
  9. 9.
    Kumar S (2003). Pramana J Phys 61:199Google Scholar
  10. 10.
    Kumar S (2005). Liq Cryst 32:1089CrossRefGoogle Scholar
  11. 11.
    Grother SCM, Sear RP, Jackson G (1997). J Chem Phys 106:7315CrossRefGoogle Scholar
  12. 12.
    Luckhurst GR, Romano S (2003). Phys Chem Chem Phys 5:1242CrossRefGoogle Scholar
  13. 13.
    Luckhurst GR, Romano S (2005). Phys Chem Chem Phys 7:2821Google Scholar
  14. 14.
    Berardi R, Fehervari M, Zannoni C (1999). Mol Phys 97:1173CrossRefGoogle Scholar
  15. 15.
    Berardi R, Micheletti D, Muccioli L, Ricci M, Zannoni C (2004). J Chem Phys 121:9123CrossRefGoogle Scholar
  16. 16.
    Micheletti D, Muccioli L, Berardi R, Ricci M, Zannoni C (2005). J Chem Phys 123:224705CrossRefGoogle Scholar
  17. 17.
    Zannoni C (2001). J Mater Chem 11:2637CrossRefGoogle Scholar
  18. 18.
    Berardi R, Emerson APJ, Zannoni C (1993). J Chem Soc Faraday Trans 89:4069CrossRefGoogle Scholar
  19. 19.
    Emerson APJ, Luckhurst GR, Whatling SG (1994). Mol Phys 82:113CrossRefGoogle Scholar
  20. 20.
    Berardi R, Orlandi S, Zannoni C (2005). Liq Cryst 32:1427CrossRefGoogle Scholar
  21. 21.
    Caprion D, Bellier-Castella L, Ryckaert JP (2003). Phys Rev E 67:041703CrossRefGoogle Scholar
  22. 22.
    Orlandi S, Muccioli L, Ricci M, Berardi R, Zannoni C (2007). (to appear)Google Scholar
  23. 23.
    Kranig W, Huser B, Spiess HW, Kreuder W, Ringsdorf H, Zimmermann H (1990). Adv Mater 2:36CrossRefGoogle Scholar
  24. 24.
    Kouwer PHJ, Jager WF, Mijs WJ, Picken SJ (2000). Macromolecules 33:4336CrossRefGoogle Scholar
  25. 25.
    Feng X, Pan C (2002). Chem Phys Chem 6:539Google Scholar
  26. 26.
    Boden N, Bushby R, Lu Z (1998). Liq Cryst 25:47CrossRefGoogle Scholar
  27. 27.
    Disch S, Finkelmann H, Ringsdorf H, Schuhmacher P (1995). Macromolecules 28:2424CrossRefGoogle Scholar
  28. 28.
    Boden N, Bushby RJ, Cammidge AN (1995). J Am Chem Soc 117:924CrossRefGoogle Scholar
  29. 29.
    Zhang W, Horoszewski D, Decatur J, Nuckolis C (2003). J Am Chem Soc 125:4870CrossRefGoogle Scholar

Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  • Isabella Miglioli
    • 1
  • Luca Muccioli
    • 1
  • Silvia Orlandi
    • 1
  • Matteo Ricci
    • 1
  • Roberto Berardi
    • 1
  • Claudio Zannoni
    • 1
    Email author
  1. 1.Dipartimento di Chimica Fisica ed Inorganica and INSTMBolognaItaly

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