The phase behavior of a binary mixture of rodlike and disclike mesogens: Monte Carlo simulation, theory, and experiment

The phase behavior of a binary mixture of rodlike and disclike hard molecules is studied using Monte Carlo NVT (constant number of particles N, volume V, and temperature T) computer simulation. The rods are modeled as hard spherocylinders of aspect ratio LHSC/DHSC=5, and the discs as hard cut spheres of aspect ratio LCS/DCS=0.12. The diameter ratio DCS/DHSC=3.62 is chosen such that the molecular volumes of the two particles are equal. The starting configuration in the simulations is a mixed isotropic state. The phase diagram is mapped by changing the overall density of the system. At low densities stabilization of the isotropic phase relative to the ordered states is seen on mixing, and at high densities nematic–columnar and smectic A–columnar phase coexistence is observed. Biaxiality in the nematic phase is not seen. The phase diagram of the mixture is also calculated using the second virial theory of Onsager for nematic ordering, together with the scaling of Parsons and Lee to take into account the high...