Coarse-Graining of Slit-Confined Star Polymers in Solvents of Varying Quality
Year: 2025
Type: article
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.
Source: Macromolecules
Authors: Reyhaneh A. Farimani, Christos N. Likos
Institution: University of Vienna
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Award: G3994753746
OpenAlex ID: W4415749477