A fast Monte Carlo algorithm for studying bottle-brush polymers

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. (C) 2011 Elsevier B.V. All rights reserved.