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

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.