Computer simulations of hard pear-shaped particles.

Abstract

We report results obtained from Monte Carlo simulations investigating mesophase formation in two model systems of hard pear-shaped particles. The first model considered is a hard variant of the truncated Stone-expansion model previously shown to form nematic and smectic mesophases when embedded within a 12-6 Gay-Berne-like potential [R. Berardi, M. Ricci, and C. Zannoni, ChemPhysChem 7, 443 (2001)]. When stripped of its attractive interactions, however, this system is found to lose its liquid crystalline phases. For particles of length to breadth ratio k=3, glassy behavior is seen at high pressures, whereas for k=5 several bi- layerlike domains are seen, with high intradomain order but little interdomain orientational correlation. For the second model, which uses a parametric shape parameter based on the generalized Gay-Berne formalism, results are presented for particles with elongation k=3, 4, and 5. Here, the systems with k=3 and 4 fail to display orientationally ordered phases, but the system with k=5 shows isotropic, nematic and, unusual for a hard-particle model, interdigitated smectic A2 phases.