Self-Avoiding Random Walks as a Model to Study Athermal Linear Polymers under Extreme Plate Confinement.

ABSTRACT: Monte Carlo (MC) simulations, built around chain-connectivity-altering moves and a wall-displacement algorithm, allow us to simulate freely-jointed chains of tangent hard spheres of uniform size under extreme confinement. The latter is realized through the presence of two impenetrable, flat, and parallel plates. Extreme conditions correspond to the case where the distance between the plates approaches the monomer size. An analysis of the local structure, based on the characteristic crystallographic element (CCE) norm, detects crystal nucleation and growth at packing densities well below the ones observed in bulk analogs. In a second step, we map the confined polymer chains into self-avoiding random walks (SAWs) on restricted lattices. We study all realizations of the cubic crystal system:

SUBMITTER: Parreno O 

PROVIDER: S-EPMC7240602 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature