Multiscale Approaches for Confined Ring Polymer Solutions

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