Off-lattice Monte Carlo Simulation of Supramolecular Polymer Architectures

TL;DR

This paper presents a scalable Monte Carlo algorithm for simulating cross-linked supramolecular polymer architectures, accurately reproducing known distributions and revealing how linker density influences bundle persistence.

Contribution

The authors introduce a novel off-lattice Monte Carlo method using discrete tractrix moves for simulating complex polymer networks with fixed bond lengths.

Findings

Algorithm accurately reproduces end-to-end distance distributions.

Effective persistence length depends on linker density.

Method enables analysis of semi-flexible polymer bundles.

Abstract

We introduce an efficient, scalable Monte Carlo algorithm to simulate cross-linked architectures of freely-jointed and discrete worm-like chains. Bond movement is based on the discrete tractrix construction, which effects conformational changes that exactly preserve fixed-length constraints of all bonds. The algorithm reproduces known end-to-end distance distributions for simple, analytically tractable systems of cross-linked stiff and freely jointed polymers flawlessly, and is used to determine the effective persistence length of short bundles of semi-flexible worm-like chains, cross-linked to each other. It reveals a possible regulatory mechanism in bundled networks: the effective persistence of bundles is controlled by the linker density.