Multi-scale modeling of poly(isoprene) melts.pdfVIP

a r X i v : c o n d - m a t / 0 0 1 0 2 9 3 v 1 [ c o n d - m a t .s o f t ] 1 9 O c t 2 0 0 0 Multi-scale modeling of poly(isoprene) melts Roland Faller? Florian Mu?ller-Plathe Max-Planck-Institut fu?r Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany February 1, 2008 Abstract Atomistic (atom-scale) and coarse-grained (meso-scale) simulations of structure and dynamics of poly-isoprene melts are compared. The lo- cal structure and chain packing is mainly determined by the atomistic details of the polymer architecture. The large-time dynamics encoun- tered in NMR experiments can b