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

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.

arXiv commentThe article includes 11 pages, 9 figures

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Cited by in corpus (5)

• Bayesian Modelling of Pattern Formation from One Snapshot of Pattern
• Dynamic control of self-assembly of quasicrystalline structures through reinforcement learning
• Formation and Fluctuation of Two-dimensional Dodecagonal Quasicrystal
• Continuous-time multifarious systems -- Part I: equilibrium multifarious self-assembly
• relentless: Transparent, reproducible molecular dynamics simulations for optimization