Models for Self‐Avoiding Polymer Chains on the Tetrahedral Lattice

Abstract

A hierarchy of models for self‐avoiding polymer chains on the tetrahedral lattice is introduced. The chain comprises a concatenation of identical atoms. The models (SAWn), are characterized by the degree of self‐avoidance (specified by the integer n), which is controlled by systematic variation of the closest distance allowed between atom pairs that are not covalently bonded. SAW1, possessing the lowest degree of self‐avoidance, is the simple self‐avoidance model (i.e., no two atoms of the chain occupy the same site) that has been routinely employed in studies of fundamental phenomena. The results of Monte Carlo calculations are presented that show the influence of n on such properties of the chain as Flory radius, distribution of dihedral angles, and entropy loss due to self avoidance. Algorithms are developed that allow the efficient generation of large ensembles of chain conformations, which are necessary especially for a reliable calculation of the entropy loss induced by self‐avoidance.