Inverse Design of Two-dimensional Self-assembly of Patchy Particles

Patchy particles are the particles with anisotropic surface patterns or patches on specific positions on the surface. The interaction of such particles is not only dependent on the distance, but also on their mutual orientations. Therefore, the patchy particles are capable of organising themselves into complex structures, which are important for the generation of novel materials. Even for the case of spherical particle, there are countless ways designing patchy particle. If one tries the self-assembly of any possible particle design, it consumes exhausting time and cost due to uncountable design of the patchy particle.

This can be solved by applying inverse design, i.e., from a desired target structure, a class of computational iteration techniques is used to tune the design of particle until the particles can self-assemble into the desired target. We have developed and applied our inversed design optimisation scheme for some two-dimensional structures such as the square lattice, kagome lattice, dodecagonal quasicrystal.