Monte Carlo simulation of lattice models for macromolecules

Abstract

This article reviews various methods for the Monte Carlo simulation of models for long flexible polymer chains, namely self-avoiding random walks at various lattices. This problem belongs to the classical applications of Monte Carlo methods since more than thirty years, and numerous techniques have been devised. Neverthless, there are still many open questions, relating to the validity of the algorithms in principle, as well as to the accuracy of the results that can be obtained in practice. This review presents a brief introduction to these problems, discusses the basic ideas on which the various algorithms are based as well as their limitations, and describes a few typical physical applications. Most emphasis is on the simulation of single, isolated chains representing macromolecules in dilute solution, but the simulation of many-chain systems is also dealt with briefly. An outlook on related problems (simulation of off-lattice chains, branched instead of linear polymers, etc.) is also given, as well as discussion of prospects for future work.