Inverse design of charged colloidal particle interactions for self assembly into specified crystal structures

Abstract

We study the inverse problem of tuning interaction parameters between charged colloidal particles interacting with a hard-core repulsive Yukawa potential, so that they assemble into specified crystal structures. Here, we target the body-centered-cubic (bcc) structure which is only stable in a small region in the phase diagram of charged colloids and is, therefore, challenging to find. In order to achieve this goal, we use the statistical fluctuations in the bond orientational order parameters to tune the interaction parameters for the bcc structure, while initializing the system in the fluid phase, using the Statistical Physics-inspired Inverse Design (SP-ID) algorithm [1]. We also find that this optimization algorithm correctly senses the fluid-solid phase boundaries for charged colloids. Finally, we repeat the procedure employing the Covariance Matrix Adaptation - Evolution Strategy (CMA-ES), a cutting edge optimization technique, and compare the relative efficacy of the two methods.

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• Inverse design of two-dimensional structure by self-assembly of patchy particles
• Bayesian Modelling of Pattern Formation from One Snapshot of Pattern
• Two-step nucleation in a binary mixture of Patchy Particles
• Dynamic control of self-assembly of quasicrystalline structures through reinforcement learning
• Designing binary mixtures of colloidal particles with simple interactions that assemble complex crystals
• relentless: Transparent, reproducible molecular dynamics simulations for optimization