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Pressure, alignment and phase behavior of a simple model liquid crystal. A Monte Carlo simulation study

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  • Steuer, Haiko
  • Hess, Siegfried
  • Schoen, Martin

Abstract

Monte Carlo simulations for a simple model for liquid crystals in the bulk are presented. The model potential describes the anisotropy of the particles in the attractive part of the Lennard Jones-like pair interaction. Isotherms were calculated with constant-volume and constant-pressure simulations. Comparison with previously presented analytical calculations show a good agreement for high temperatures. Isochores for two different densities were calculated. A nematic phase is observed, often metastable. By decreasing the temperature further, we get a phase transition to a layered phase where the system shows a crystalline structure. In the heating process the nematic phase is very narrow, so we have a nearly monotropic nematic phase.

Suggested Citation

  • Steuer, Haiko & Hess, Siegfried & Schoen, Martin, 2003. "Pressure, alignment and phase behavior of a simple model liquid crystal. A Monte Carlo simulation study," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 328(3), pages 322-334.
    • Handle: RePEc:eee:phsmap:v:328:y:2003:i:3:p:322-334
    DOI: 10.1016/S0378-4371(03)00547-8
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    References listed on IDEAS

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    1. Hess, S. & Aust, C. & Bennett, L. & Kröger, M. & Pereira Borgmeyer, C. & Weider, T., 1997. "Rheology: From simple and to complex fluids," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 240(1), pages 126-144.
    2. Pardowitz, I. & Hess, S., 1980. "On the theory of irreversible processes in molecular liquids and liquid crystals, nonequilibrium phenomena associated with the second and fourth rank alignment tensors," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 100(3), pages 540-562.
    3. Rull, Luis F., 1995. "Phase diagram of a liquid crystal model: A computer simulation study," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 220(1), pages 113-138.
    4. Quintana, Jacqueline & Robledo, Alberto, 1998. "Phase properties of nematics confined by competing walls," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 248(1), pages 28-43.
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