Predicting crystals of Janus colloids

We present a numerical study on the phase diagram for a simple model of Janus colloids, including ordered and disordered structures. Using a range of techniques, we generate a set of crystal structures and investigate their relative stability field in the pressure-temperature and temperature-density planes by means of free-energy calculations and thermodynamic integration schemes. We find that despite the Janus colloids' simple architecture, they form stable crystal structures with complicated bond-topologies on an underlying face-centered-cubic or hexagonal-close-packed lattice. In addition, we find a phase consisting of wrinkled bilayer sheets, competing with both the fluid and the crystal phases. We detect a metastable gas-liquid coexistence which displays a micellization-driven re-entrant behavior. (C) 2013 AIP Publishing LLC.