(174c) Multiscale Simulations of Polymer Permeation

Dynamics and structure formation in complex polymeric systems involves a large range of time and length scales. We discuss multiscale simulation approaches that attempt to link these scales and discuss some of our recent coarse and fine-graining methods applied to polymers in the bulk and polymers in contact with solid substrates. Large-size, fully equilibrated all-atom systems, obtained by fine-graining coarse-grained polymer trajectories, have been employed to study diffusion and solubility of dissolved solute molecules. We discuss how application of Jarzynski's relation (which relates free energies to nonequilibrium work distributions) offers a particularly useful route for calculating free energies of solute molecules dissolved in complex polymer microstructures.