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

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.