Fast off-Lattice Monte Carlo Simulations with a Novel Anisotropic Potential

Fast off-lattice Monte Carlo simulations use soft repulsive potentials that allow particle overlapping, thus giving orders of magnitude faster/better sampling of configurational space than conventional simulations with hard-core repulsions. Here we propose a novel, computationally efficient soft spherocylinder model, which gives exact treatment of the excluded-volume interactions between and the anisotropic shape of two particles (thus the orientational interaction between them favoring their parallel alignment). It further takes into account the degree of overlap between the two particles, thus superior to other soft potentials that depend only on their shortest distance. This model has great potential applications in the study of liquid crystals, block copolymers containing rod blocks, and liquid crystalline polymers. Here we present our simulation and theoretical study of isotropic-nematic-smectic phase transitions of liquid crystals and the self-assembly of rod-coil diblock copolymers using this novel potential.