Polymer Brushes in Cylindrical Pores: Simulation versus Scaling Theory

TL;DR

This paper compares molecular dynamics simulations with scaling theory to understand how flexible polymer brushes behave inside cylindrical pores under various conditions.

Contribution

It introduces a phenomenological scaling theory for polymer brush structure in cylindrical pores and validates it through molecular dynamics simulations.

Findings

Scaling theory accurately predicts chain dimensions in cylindrical pores.

Simulation results confirm the dependence on chain length and grafting density.

The study enhances understanding of polymer behavior in confined geometries.

Abstract

The structure of flexible polymers endgrafted in cylindrical pores of diameter D is studied as a function of chain length N and grafting density \sigma, assuming good solvent conditions. A phenomenological scaling theory, describing the variation of the linear dimensions of the chains with \sigma, is developed and tested by Molecular Dynamics simulations of a bead-spring model.