On the relationship between two popular lattice models for polymer melts.
A mapping between two well known lattice bond-fluctuation models for polymers [I. Carmesin and K. Kremer, Macromolecules 21, 2819 (1988); J. S. Shaffer, J. Chem. Phys. 101, 4205 (1994)] is investigated by performing primitive path analysis to identify the average number of monomers per entanglement. Simulations conducted using both models, and previously published data are compared in an attempt to establish relationships between molecular weight, lengthscale, and timescale. Using these relationships, an examination of the self-diffusion coefficient yields excellent agreement not only between the two models, but also with experimental data on polystyrene, polybutadiene, and polydimethylsiloxane. However, it is shown that even with the limited set of criteria examined in this paper, a true mapping between these two models is elusive. Nevertheless, a practical guide to convert between models is provided.
Subramanian
Gopinath
G
Department of Scientific Computing, Florida State University, Tallahassee, Florida 32306-4120, USA. gsub@scs.fsu.edu
Shanbhag
Sachin
S