Local and Global Order in Dense Packings of Semi-Flexible Polymers of Hard Spheres.

ABSTRACT: The local and global order in dense packings of linear, semi-flexible polymers of tangent hard spheres are studied by employing extensive Monte Carlo simulations at increasing volume fractions. The chain stiffness is controlled by a tunable harmonic potential for the bending angle, whose intensity dictates the rigidity of the polymer backbone as a function of the bending constant and equilibrium angle. The studied angles range between acute and obtuse ones, reaching the limit of rod-like polymers. We analyze how the packing density and chain stiffness affect the chains' ability to self-organize at the local and global levels. The former corresponds to crystallinity, as quantified by the Characteristic Crystallographic Element (CCE) norm descriptor, while the latter is computed through the

SUBMITTER: Martinez-Fernandez D 

PROVIDER: S-EPMC9919756 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature