Catalysis from the bottom-up

TL;DR

This paper presents a novel approach to designing artificial catalysts using programmable spherical building blocks, demonstrating how a minimal rigid dimer can accelerate elementary chemical reactions through combined simulations and theoretical analysis.

Contribution

It introduces a general framework and design rules for creating artificial catalysts with programmable particles, applicable across various physical scales.

Findings

A minimal rigid dimer can effectively accelerate bond-cleaving reactions.

Derived geometrical and physical constraints for catalyst design.

Applicable to experimental systems from micron to centimeter scales.

Abstract

Catalysis, the acceleration of chemical reactions by molecules that are not consumed in the process, is essential to living organisms but currently absent in physical systems that aspire to emulate biological functionalities with artificial components. Here we demonstrate how to design a catalyst using spherical building blocks interacting via programmable potentials, and show that a minimal catalyst design, a rigid dimer, can accelerate a ubiquitous elementary reaction, the cleaving of a bond. By combining coarse-grained molecular dynamics simulations and theory, and by comparing the mean reaction time in the presence and absence of the catalyst, we derive geometrical and physical constraints for its design and determine the reaction conditions under which catalysis emerges in the system. The framework and design rules that we introduce are general and can be applied to experimental systems on a wide range of scales, from micron size DNA-coated colloids to centimeter size magnetic handshake materials, opening the door to the realization of self-regulated artificial systems with bio-inspired functionalities.