Monte Carlo simulations of chains confined inside a cube

✍ Scribed by Michel R. L. Abadie; Jean Dayantis

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 514 KB
• Volume: 5
• Category: Article
• ISSN: 1022-1344
• DOI: 10.1002/mats.1996.040050107

✦ Synopsis

Abstract

Self‐avoiding walks (SAWs) and random‐flight walks (RFWs) of various lengths embedded on a simple cubic lattice have been computer generated inside cubes of varying side. If B is the side of the confining cube, we define the reduced cube side size B~0~ as B~0~ = (B − 1)/<r^2^>^1/2^, where <r^2^>^1/2^ is the root‐mean‐square end‐to‐end distance of the non‐confined chains. Dimensionless diagrams are then given of the Monte Carlo estimates for the dimensions, the entropy, and the compressibility parameter PV/(kT) of the confined chains as a function of B~0~. The comparative behaviour of the confined SAWs and RFWs is established, scaling properties are examined, and the Monte Carlo estimates compared with theory when such theory is available.