Isotropic-nematic interface of soft spherocylinders

The isotropic-nematic interface of a simple model of liquid-crystal molecules has been investigated using computer simulation, and by numerical minimization of the Onsager free-energy functional. The molecules are represented by long spherocylindrical particles interacting via the Kihara potential. The agreement between simulation and theory is excellent, apart from the bulk coexistence densities which are over estimated by the theory. Planar alignment of the molecules at the interface is preferred in all cases. The number density profile is found to vary monotonically, both in simulation and in theory. Biaxiality of the molecular orientational distribution near the interface is demonstrated.