Monte Carlo simulation of the nematic-isotropic transition in an isothermal-isobaric ensemble

Abhijit Pal; Soumen Kumar Roy

doi:10.1103/PhysRevE.69.021709

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Monte Carlo simulation of the nematic-isotropic transition in an isothermal-isobaric ensemble

Abhijit Pal and Soumen Kumar Roy

Department of Physics, Jadavpur University, Calcutta 700032, India

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Phys. Rev. E 69, 021709 – Published 27 February, 2004

DOI: https://doi.org/10.1103/PhysRevE.69.021709

Abstract

Monte Carlo simulation of a system consisting of 512 cylindrically symmetric particles interacting with each other via a potential which has an isotropic, density dependent part as well as an anisotropic part has been used to simulate the nematic state. The usual Metropolis algorithm is used and the particles are allowed to have translational degrees of freedom along with the orientational one. The simulation has been carried out in an isothermal-isobaric $(NPT)$ ensemble and the multiple histogram technique of Ferrenberg-Swendsen with appropriate modification for the $NPT$ ensemble has been used. The results reveal realistic values of the pseudo-spinoidal temperature and pressure as well as that for the pressure dependence of the nematic-isotropic transition temperature.

References (13)

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[c1] W. Maier and A. Saupe, Z. Naturforsch A, 13a, 564 (1958); ibid.14a, 882 (1959); ibid.15a, 287 (1960).

[c2] P.A. Lebwohl and G. Lasher, Phys. Rev. A 6, 426 (1972).

[c3] U. Fabbri and C. Zannoni, Mol. Phys. 58, 763 (1986).

[c4] Z. Zhang, O.G. Mouritsen, and M.J. Zuckermann, Phys. Rev. Lett. 69, 2803 (1992).

[c5] N.V. Priezjev and R.A. Pelcovits, Phys. Rev. E 63, 062702 (2001).

[c6] R. Tao, P. Sheng, and Z.F. Lin, Phys. Rev. Lett. 70, 1271 (1993).

[c7] G.R. Luckhurst and S. Romano, Proc. R. Soc. London, Ser. A 373, 111 (1980).

[c8] A.M. Ferrenberg and R.H. Swendsen, Phys. Rev. Lett. 61, 2635 (1988); ibid.63, 1195 (1989).

[c9] N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).

[c10] Computer Simulation of Liquids, edited by M. P. Allen and D. J. Tildesley (Clarenden Press, Oxford, 1987).

[c11] J. Lee and J.M. Kosterlitz, Phys. Rev. B 43, 3265 (1991); Phys. Rev. Lett. 65, 137 (1990).

[c12] N. Madras and A.D. Sokal, J. Stat. Phys. 50, 109 (1988).

[c13] A. Pal and S.K. Roy, Phys. Rev. E 67, 011705 (2003).

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Monte Carlo simulation of the nematic-isotropic transition in an isothermal-isobaric ensemble

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