Structure of one-component polymer brushes: Groundstate considerations

TL;DR

This paper introduces a simplified coarse-grained model to analyze the ground-state lateral structure of one-component polymer brushes, revealing hexagonal order at high grafting densities despite random grafting.

Contribution

It presents a novel, simplified model for studying the ground-state configurations of polymer brushes, enabling analysis of large systems with minimal computational complexity.

Findings

High grafting density leads to hexagonal order.

Random grafting still results in ordered structures.

Model allows analysis of large polymer systems efficiently.

Abstract

A coarse-grained model to describe the lateral structure of a one-component polymer brush is presented. In this model, a single polymer chain is described by just two coordinates, namely the position of the grafted monomer, and the monomer on the non-grafted end. Due to its simplicity, the lateral arrangement of large numbers of structural units, each unit containing hundreds of polymers, can be analyzed. We consider here the corresponding low-energy configurations. Provided the grafting density is large enough, the latter all feature hexagonal order, even when the grafted monomers are distributed randomly.