Three approaches that may permit more efficient simulation of the dynamics of atomistic models of polymers

Abstract

A brief review is presented of the current status of three relatively new methods that offer computational advantages in certain simulations of the dynamics ofpolymers. One method uses the computationally efficient dynamic rotational isomeric model to extend the timescale of information extracted from a conventional, computationally intensive, molecular dynamics trajectory. Another method slowly drives torsion angle through a rotational isomeric state transition, and examines the behavior of the remaining torsions, i¬=j, as the transition takes place at torsion j, in order to identify the mechanisms of bond motion in dense media. The third method employs rotational isomeric state models of chains that have been mapped onto high coordination lattices, thereby extending the size of the system and the timescale of the simulation.