Abstract
We propose an optimization 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 symmetries of the patch can be treated. The pairwise interaction potential includes several to-be-optimized parameters, which are the coefficients of each term in the spherical harmonics. We use the optimization 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.
Highlights
The self-assembly of nano- and colloidal particles is a spontaneous organisation of the small particles into structures.[1]
The pairwise interaction potential includes several to-be-optimised parameters, which are the coefficients of each term in the spherical harmonics
The special properties of these materials originate from the material structures and the physical-chemical properties of the components made of the materials.[3,4]
Summary
The self-assembly of nano- and colloidal particles is a spontaneous organisation of the small particles into structures.[1] The self-assembly forming complex patterns is of great interest because of the promising applications in materials engineering, such as photonics, energy storage devices, tunable-rheology fluids.[1,2] The special properties of these materials originate from the material structures and the physical-chemical properties of the components made of the materials.[3,4] Understanding, controlling and predicting selfassembly structure from given building blocks is a challenging goal in the field of soft matter. The main difficult issue is to determine building blocks that are capable of forming the desired structure, and the underlying kinetics and mechanism of the assemble process, i.e. the interaction of such building blocks and the conditions, e.g. temperature, dispersity, will determine the outcome structure. The patchy particle is often described as a spherical particle patterned with an anisotropic surface, or attached with interacting patches on its surface.[1,13,14] Recent developments in synthesis and fabrication techniques have enabled the realisation of those patchy particles.[5,15] The assembly of patchy particles has led to the discovery of new order structures, phase diagrams, and the extraction of some general features such as the formation of hierarchical assembly.[16]
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