Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts.
A technique to prepare well-equilibrated polymer melts is presented. The method, named fine-graining, consists of two steps: the generation of continuum random walks characterized by different Kuhn lengths and the insertion of the atomistic units on the "parent" random walk chains. The procedure ensures a good equilibration at long as well as short length-scales and it is very easy to implement. Melts of polyethylene, atactic polystyrene and polyamide-66 are equilibrated with this technique and their long and short range structural properties can be successfully compared with previous simulation and experimental data.
School of Chemical Engineering and Analytical Science, University of Manchester, P.O. Box 88 Sackville St, Manchester, M60 1QD, United Kingdom. paola.carbone@manchester.ac.uk
Paola
P
Carbone
Hossein Ali
HA
Karimi-Varzaneh
Florian
F
Müller-Plathe