Mechanisms of kinetic trapping in self-assembly and phase transformation

TL;DR

This paper investigates how kinetic trapping affects self-assembly and phase transformation, identifying two distinct mechanisms through simulations, and discusses implications for designing better self-assembly processes.

Contribution

It introduces a method to distinguish two kinetic trapping mechanisms in self-assembly, highlighting when simple rate equations are sufficient and when more complex theories are needed.

Findings

Two mechanisms of kinetic trapping identified

Rate equations capture one mechanism effectively

Breakdown of cluster size-based theories in the other

Abstract

In self-assembly processes, kinetic trapping effects often hinder the formation of thermodynamically stable ordered states. In a model of viral capsid assembly and in the phase transformation of a lattice gas, we show how simulations in a self-assembling steady state can be used to identify two distinct mechanisms of kinetic trapping. We argue that one of these mechanisms can be adequately captured by kinetic rate equations, while the other involves a breakdown of theories that rely on cluster size as a reaction coordinate. We discuss how these observations might be useful in designing and optimising self-assembly reactions.