Computer simulation of multiple chain systems—the effect of density on the average chain dimensions

Abstract

In this investigation, a Monte Carlo method was developed for the determination of equilibrium, configuration‐dependent properties by the computer simulation of (short chains) multiple chain polymer systems. This method was demonstrated on a system of oligimers of fifteen and twenty units in which the effect of density on the average configuration was studied. Two distinct density regions were observed. In the dilute range, the mean square end‐to‐end distance was found to be independent of concentration. At higher concentrations, where overlap of chain domains occur, the mean square end‐to‐end distance decreases rapidly to the random flight result. At these densities, the chains act in effect as a theta solvent for themselves. The results were compared with previous analytical calculations.