A fully solvable equilibrium self-assembly process: fine tuning the clusters size and the connectivity in patchy particle systems

TL;DR

This paper develops a fully predictive, parameter-free theoretical framework for equilibrium self-assembly in patchy particle systems, enabling control over cluster size and connectivity, bridging the gap between experiments and theory.

Contribution

It introduces a novel combination of Wertheim theory and Flory-Stockmayer approach to accurately predict self-assembly in complex nano aggregates.

Findings

Derived a predictive theory for equilibrium self-assembly.

Validated the theory against experimental data.

Provided insights into controlling cluster size and connectivity.

Abstract

Self-assembly is the mechanism that controls the formation of well defined structures from disordered pre-existing parts. Despite the importance of self-assembly as a manufacturing method and the increasingly large number of experimental realizations of complex self-assembled nano aggregates, theoretical predictions are lagging behind. Here we show that for a non-trivial self-assembly phenomenon, originating branched loop-less clusters, it is possible to derive a fully predictive parameter-free theory of equilibrium self-assembly by combining the Wertheim theory for associating liquids with the Flory-Stockmayer approach for chemical gelation.