Self-Assembly of Porous Structures From a Binary Mixture of Lobed Patchy Particles

We report simulation studies on the self-assembly of a binary mixture of snowman and dumbbell shaped lobed particles. Depending on the lobe size and temperature, different types of self-assembled structures (random aggregates, spherical aggregates, liquid droplets, amorphous wire-like structures, amorphous ring structures, crystalline structures) are observed. At lower temperatures, heterogeneous structures are formed for lobed particles of both shapes. At higher temperatures, homogeneous self-assembled structures are formed mainly by the dumbbell shaped particles, while the snowman shaped particles remain in a dissociated state. We also investigated the porosities of self-assembled structures. The pore diameters in self-assemblies increased with an increase in temperature for a given lobe size. The particles having smaller lobes produced structures with larger pores than the particles having larger lobes. We further investigated the effect of sigma, a parameter in the surface-shifted Lennard-Jones potential, on the self-assembled morphologies and their porosities. The self-assembled structures formed at a higher sigma value are found to produce larger pores than those at a lower sigma.

Automated summary

The simulation studies investigated the self-assembly of a binary mixture of snowman and dumbbell shaped lobed particles, revealing different self-assembled structures depending on lobe size and temperature. Porosities of the structures were influenced by temperature and lobe size, with smaller lobes producing structures with larger pores. The parameter sigma in the potential impacted the morphologies and porosities of the self-assembled structures, with higher sigma values producing larger pores.