Phase diagrams of shape-anisotropic colloidal particles

Abstract

In order to predict the equilibrium phase behaviour of colloidal particles, one should first identify the “candidate” structures in which the particles may assemble. Subsequently, the free energy of the candidate structures should be determined to establish the thermodynamically stable phases and to map out the bulk phase diagram. Here, we describe a simple method based on a simulated annealing approach to predict candidate structures and several techniques to calculate the free energy of a thermodynamic system and to map out the phase diagram. Exemplarily, we present phase diagrams of several shape-anisotropic hard particles, e.g., hard dumbbells, hard bowl-shaped particles, and hard oblate spherocylinders.