Simulation of polymers by selfhyphen;avoiding, nonintersecting random chains at various concentrations

摘要

Monte Carlo calculations have been carried out on systems of multiple excludedhyphen;volume chains for different concentrations on various twohyphen; and threehyphen;dimensional lattices. For eighthyphen;link chains the mean square endhyphen;tohyphen;end separation and other dimensional parameters have been computed for concentrations up to 95percent; of bulk. The effect of intermolecular volume exclusion is to decrease the average chain dimensions markedly as the concentration is increased. The limiting values of the shape parameters for bulk polymer appear to correspond to the values for eighthyphen;step random walks without step reversals (second order walks). Calculations for 20hyphen;link chains on the triangular lattice also approach the second order limit. The radial distribution function projected onto thexaxis for eighthyphen;link walks on the square planar lattice is given for 95percent; concentration and is compared to the distributions for single chain second order and selfhyphen;avoiding walks. A theoretical explanation is offered to account for the approach of the average dimensions of the bulk polymer to the corresponding second order walk values.