THE PREPARATION OF POLYMER MELT SAMPLES FOR COMPUTER-SIMULATION STUDIES

We have previously proposed a method for preparing dense amorphous pol ymer samples which was designed to circumvent the need for long period s of relaxation to equilibrium [J. I. McKechnie, D. Brown, and J. H. R . Clarke, Macromolecules 25, 1562 (1992)]. In the current article, we examine in more detail the application of the method to the preparatio n of polymer melts using precise data from massively parallel simulati ons. We expose deficiencies in the original method and introduce a mod ification which improves the equilibration. The limitations of the ove rall procedure are discussed in detail.