Collapse transition of a Lennard-Jones polymer.

Abstract

Using the recently introduced parsimonious Metropolis Monte Carlo algorithm, bead-stick polymers both with infinite-range Lennard-Jones interaction and with truncation are simulated. The focus lies on determining the Boyle temperature for long chains with thousands of repeat units and on testing for theoretically predicted logarithmic corrections. Subsequently the behavior at the infinite-chain transition temperature, i.e., the Θ temperature, is studied for chains with up to N=32768 repeat units by investigation of the scaling of the end-to-end distance, the radius of gyration, the specific heat, and their derivatives with N.