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.
Carbone
Paola
P
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
Karimi-Varzaneh
Hossein Ali
HA
Müller-Plathe
Florian
F