Self-assembly behavior of experimentally realizable lobed patchy particles

We report simulation studies on the self-assembly behavior of five different types of lobed patchy particles of different shapes (snowman, dumbbell, trigonal planar, square planar, and tetrahedral). Inspired by an experimental method of synthesizing patchy particles (Wang et al., Nature, 2012, 491, 51-55), we control the lobe size indirectly by gradually varying the seed diameter and study its effect on self-assembled structures at different temperatures. Snowman shaped particles self-assemble only at a lower temperature and form two-dimensional sheets, elongated micelles, and spherical micelles, depending on the seed diameter. Each of the four other lobed particles self-assemble into four distinct morphologies (random aggregates, spherical aggregates, liquid droplets, and crystalline structures) for a given lobe size and temperature. We observed temperature-dependent transitions between two morphologies depending on the type of the lobed particle. The self-assembled structures formed by these four types of particles are porous. We show that their porosities can be tuned by controlling the lobe size and temperature.