A ‘Partially Clothed’ Pivot Algorithm for Model Polyelectrolyte Solutions

Abstract

For the Monte Carlo study of polymer configurations, the “pivot algorithm” has proved very effective for both lattice and continuum models. Its efficiency deteriorates for a polyion immersed in a bath of free ions, however, since to pivot a substantial segment of the polyion without any of its sheath of counterions carries a large energy expense. This article reports an attempt to relieve that problem by including, in pivot moves, a portion of the ion atmosphere. It is shown that this leads to substantial gains, at least for moderately low ionic concentrations, and allows useful estimation of difficult quantities, such as persistence length.

Key Words:

• Pivot algorithm
• polyelectrolytes
• Monte Carlo simulations