Inverse design of two-dimensional structure by self-assembly of patchy particles

TL;DR

This paper introduces an optimization method for designing two-dimensional self-assembled structures of anisotropic patchy particles using spherical harmonics and relative entropy, enabling targeted pattern formation.

Contribution

It presents a novel inverse design approach combining spherical harmonics representation and relative entropy optimization for patchy particle self-assembly.

Findings

Successfully designed parameters for square, kagome, and quasicrystal structures.

Demonstrated the method's ability to target diverse 2D lattice structures.

Validated the approach with Brownian Dynamics simulations.

Abstract

We propose an optimisation method for the inverse structural design of self-assembly of anisotropic patchy particles. The anisotropic interaction can be expressed by the spherical harmonics of the surface pattern on a patchy particle, and thus arbitrary symmetry of the patch can be treated. The pairwise interaction potential includes several to-be-optimised parameters, which are the coefficient of each term in the spherical harmonics. We use the optimisation method based on the relative entropy approach and generate structures by Brownian Dynamics simulations. Our method successfully estimates the parameters in the potential for the target structures, such as square lattice, kagome lattice, and dodecagonal quasicrystal.