Molecular dynamics simulation for polymers in the presence of a heat bath

Abstract

We describe an efficient and general algorithm for simulating polymers, which can be used for single, large chains as well as many-chain systems. It allows us to distinguish solvent effects from interchain effects on the dynamics of the chains. The method is tested for linear and cyclic chains of 50 to 200 monomers. We have confirmed two theoretical results which have not been observed numerically or experimentally, namely the anomalous behavior of S(q) for rings and the $t^{0.54}$ power law for the motion of a monomer in a self-avoiding chain undergoing Rouse relaxation.