Chain collapse by lattice simulation

✍ Scribed by Genzo Tanaka; Wayne L. Mattice

• Book ID: 102945592
• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 1016 KB
• Volume: 5
• Category: Article
• ISSN: 1022-1344
• DOI: 10.1002/mats.1996.040050308

✦ Synopsis

Abstract

Monte Carlo simulations have been performed on a self‐avoiding simple cubic lattice chain with the nearest‐neighbor interactions for a range of chain lengths N from 40 to 1000 segments to investigate equilibrium properties of polymer chains from an athermal to a collapsed state. Both the fraction of segments in the clusters and the number of contacts exhibit the three stage process for the chain collapse, consistent with our previous molecular dynamics simulations of a fully atomistic chain. In the collapse region corresponding to the nearest‐neighbor interaction parameter larger than 0.5 for a segment‐solvent pair, polymer chains are quite spherical and both ends lie nearly randomized within the sphere. The peak height of the specific heat is proportional to N(In N)^3/11^, as predicted by the renormalization group theory.