On the Ergodicity of Dynamic Monte Carlo Simulations of Multichain or Star Systems

✍ Scribed by Zuzana Limpouchová; Karel Procházka

• Publisher: John Wiley and Sons
• Year: 2004
• Tongue: English
• Weight: 223 KB
• Volume: 13
• Category: Article
• ISSN: 1022-1344
• DOI: 10.1002/mats.200300051

✦ Synopsis

Abstract

Summary: The behavior of complex polymer structures, e.g., star and comb polymers or shells of polymer micelles, is often studied by dynamic Monte Carlo simulations. The algorithm, which is based on a sequence of independent steps, each of them consisting in dissolving and regrowing a randomly chosen tethered chain by the configuration‐bias Monte Carlo (CBMC) method, is considered. During each step, the remaining self‐avoiding walks (SAWs), which occupy the space, create geometrical restriction for the new SAW and hinder certain conformations. Hence, the reconstruction of the SAW under consideration depends on conformations of the other SAWs forming the system, and therefore, it is not directly evident whether the a priori ergodicity of SAW for a single untethered chain has been retained in the final algorithm for the whole multichain system. The proof of ergodicity of this type of simulations for an arbitrary number of SAWs tethered to the convex core is presented.

2D scheme of the alignment of the SAWs.

image2D scheme of the alignment of the SAWs.