Phase transition to bundles of flexible supramolecular polymers

TL;DR

This paper uses Monte Carlo simulations to demonstrate a first-order phase transition in supramolecular polymer self-assembly, leading to the formation of long, solid bundles driven by weak chain interactions.

Contribution

It introduces a model showing a phase transition to bundled polymers and provides a qualitative equation of state for understanding this process.

Findings

Identification of a first-order phase transition with hysteresis and nucleation.

Formation of long, solid polymer bundles much larger than average gas phase lengths.

The bundling transition is analogous to sublimation, caused by weak chain interactions.

Abstract

We report Monte Carlo simulations of the self-assembly of supramolecular polymers based on a model of patchy particles. We find a first-order phase transition, characterized by hysteresis and nucleation, toward a solid bundle of polymers, of length much greater than the average gas phase length. We argue that the bundling transition is the supramolecular equivalent of the sublimation transition, that results from a weak chain-chain interaction. We provide a qualitative equation of state that gives physical insight beyond the specific values of the parameters used in our simulations.