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Multiscale Approaches for Confined Ring Polymer Solutions.

ABSTRACT: We apply a hierarchy of multiscale modeling approaches to investigate the structure of ring polymer solutions under planar confinement. In particular, we employ both monomer-resolved (MR-DFT) and a coarse-grained (CG-DFT) density functional theories for fully flexible ring polymers, with the former based on a flexible tangent hard-sphere model and the latter based on an effective soft-colloid representation, to elucidate the ring polymer organization within slits of variable width in different concentration regimes. The predicted monomer and polymer center-of-mass densities in confinement, as well as the surface tension at the solution-wall interface, are compared to explicit molecular dynamics (MD) simulations. The approaches yield quantitative (MR-DFT) or semiquantitative (CG-DFT) agreement with MD. In addition, we provide a systematic comparison between confined linear and ring polymer solutions. When compared to their linear counterparts, the rings are found to feature a higher propensity to structure in confinement that translates into a distinct shape of the depletion potentials between two walls immersed into a polymer solution. The depletion potentials that we extract from CG-DFT and MR-DFT are in semiquantitative agreement with each other. Overall, we find consistency among all approaches as regards the shapes, trends, and qualitative characteristics of density profiles and depletion potentials induced on hard walls by linear and cyclic polymers.

SUBMITTER: Chubak I

PROVIDER: S-EPMC8279562 | biostudies-literature |

REPOSITORIES: biostudies-literature

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