Programmable patchy particles for materials design

TL;DR

This paper presents a differentiable design model for patchy particles, enabling efficient optimization of complex self-assembled structures by adjusting patch locations and interactions, advancing materials design.

Contribution

It introduces a gradient-based optimization approach for designing patchy particles with directional interactions, significantly reducing computational costs compared to previous methods.

Findings

Successfully designed open lattices and self-limiting clusters

Reduced design computation time via gradient descent

Demonstrated versatility in complex self-assembly goals

Abstract

Direct design of complex functional materials would revolutionize technologies ranging from printable organs to novel clean energy devices. However, even incremental steps towards designing functional materials have proven challenging. If the material is constructed from highly complex components, the design space of materials properties rapidly becomes too computationally expensive to search. On the other hand, very simple components such as uniform spherical particles are not powerful enough to capture rich functional behavior. Here, we introduce a differentiable materials design model with components that are simple enough to design yet powerful enough to capture complex materials properties: rigid bodies composed of spherical particles with directional interactions (patchy particles). We showcase the method with self-assembly designs ranging from open lattices to self-limiting clusters, all of which are notoriously challenging design goals to achieve using purely isotropic particles. By directly optimizing over the location and interaction of the patches on patchy particles using gradient descent, we dramatically reduce the computation time for finding the optimal building blocks.