# Coarse-Graining of Slit-Confined Star Polymers in Solvents of Varying Quality

## TL;DR

This paper studies how star-shaped polymers behave in confined spaces with different solvents, revealing how their interactions and structures change.

## Contribution

A novel approach combining molecular dynamics and Monte Carlo simulations to validate effective interactions in slit-confined star polymers.

## Key findings

- Radial distribution functions are highly sensitive to interaction potential tails in dilute regimes.
- Solvent quality has minimal effect on interpenetration, but star functionality strongly influences it.
- Higher arm counts lead to enhanced faceting and reduced interpenetration.

## Abstract

We investigate star polymers with varying functionalities
and under
varying solvent conditions confined within a slit geometry. Our approach
involves accurately estimating and validating the effective interaction
by directly computing the force between a pair of star polymers and
comparing the radial distribution function from monomer-resolved molecular
dynamics simulations with that obtained through Monte Carlo simulations
using the effective interaction. Our findings reveal significant sensitivity
in the radial distribution function to subtle variations in the tail
of the interaction potential, particularly in dilute regimes. Furthermore,
we employ a morphological model to analyze the interpenetration of
the star polymers. We establish that solvent quality has minimal impact
on the degree of interpenetration, whereas the star functionality
affects it markedly, leading to enhanced faceting and reduced interpenetration
for the number of arms grows. These results are particularly relevant
for enhancing our understanding of polymeric materials’ rheological
and mechanical properties.