Off-lattice Monte Carlo simulations of chains in 2, 3, and 4 dimensions: Chain rigidity effects

We have investigated the influence of the excluded volume on the configurat ional properties of simple sampling off-lattice polymer chains. This was do ne by direct Monte Carlo estimates of chain configurations supplemented by extrapolation of physicochemical parameters to infinitely long walks. In ad dition, the effects of a local chain rigidity parameter on the chain attrit ion phenomena, mean-square end-to-end distance and radius of gyration as a function of the chain number of monomers and space dimensions (2, 3, 4d) ha ve been determined. The results suggest that although scaling concepts defi ned for lattice models are also applicable to continuum models, the introdu ction of a chain rigidity parameter to take into account torsional rotation s about the bonds of the backbone and short range excluded volume effects r esults in a significant difference in the qualitative and quantitative desc ription of the chain attrition phenomena. Results also suggest that by incr easing the chain rigidity and space dimension, the emergence of asymptotic domains in which the characteristic chain lengths are described by scaling laws occurs at larger chain sizes.