A QUANTITATIVE THEORY OF LINEAR-CHAIN POLYMER DYNAMICS IN THE MELT .2. COMPARISON WITH SIMULATION DATA

Estimates are evaluated for all constants in the theory of polymer dyn amics developed in the preceding paper. These theoretical estimates ar e employed in calculations on the many chain systems simulated previou sly by Kremer and Grest and by Paul and co-workers. The agreement betw een the theoretical calculations and the simulations of Kremer and Gre st is found to be very good for the bead mean squared displacement, Th e theoretically evaluated center of mass mean squared displacement is in good qualitative agreement with the Kremer-Grest simulations, altho ugh there are quantitative differences. Good qualitative agreement wit h the simulations of Paul and co-workers is also obtained. It is shown that quantitative agreement can be obtained with modest changes in th e theoretical estimates of a few of the constants in the theory. (C) 1 996 American Institute of Physics.