Monte Carlo study of multiply crosslinked semiflexible polymer networks

TL;DR

This paper introduces a Monte Carlo method to generate and analyze realistic 3D models of crosslinked semiflexible polymer networks, revealing their mechanical behavior and the influence of network order.

Contribution

It presents a novel simulation approach for creating and studying the properties of semiflexible polymer networks with controllable parameters.

Findings

Networks exhibit non-linear stiffening under shear strain.

Non-affinity plays a key role in network mechanics.

Network order influences mechanical response.

Abstract

We present a method to generate realistic, three-dimensional networks of crosslinked semiflexible polymers. The free energy of these networks is obtained from the force-extension characteristics of the individual polymers and their persistent directionality through the crosslinks. A Monte Carlo scheme is employed to obtain isotropic, homogeneous networks that minimize the free energy, and for which all of the relevant parameters can be varied: the persistence length, the contour length as well as the crosslinking length may be chosen at will. We also provide an initial survey of the mechanical properties of our networks subjected to shear strains, showing them to display the expected non-linear stiffening behavior. Also, a key role for non-affinity and its relation to order in the network is uncovered.