A fast Monte Carlo algorithm for studying bottle-brush polymers

TL;DR

This paper introduces an efficient Monte Carlo algorithm combining local moves, pivot moves, and an adjustable lattice box to accurately simulate the conformational properties of bottle-brush polymers with various backbone and side chain lengths.

Contribution

The paper presents a novel, fast Monte Carlo simulation method for complex bottle-brush polymers, enabling precise property estimates and direct comparison with experimental data.

Findings

Accurate estimates of end-to-end distances and gyration radii for various polymer sizes.

Validation of scaling predictions for backbone and side chain behaviors.

Successful comparison of simulated structure factors with experimental results.

Abstract

Obtaining reliable estimates of the statistical properties of complex macromolecules by computer simulation is a task that requires high computational effort as well as the development of highly efficient simulation algorithms. We present here an algorithm combining local moves, the pivot algorithm, and an adjustable simulation lattice box for simulating dilute systems of bottle-brush polymers with a flexible backbone and flexible side chains under good solvent conditions. Applying this algorithm to the bond fluctuation model, very precise estimates of the mean square end-to-end distances and gyration radii of the backbone and side chains are obtained, and the conformational properties of such a complex macromolecule are studied. Varying the backbone length (from $N_b=67$ to $N_b=1027$), side chain length (from N=0 to N=24 or 48), the scaling predictions for the backbone behavior as well as the side chain behavior are checked. We are also able to give a direct comparison of the structure factor between experimental data and the simulation results.