Simulation of polymer melts. II. From coarse-grained models back to atomistic description

✍ Scribed by W. Tschöp; K. Kremer; O. Hahn; J. Batoulis; T. Bürger

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 106 KB
• Volume: 49
• Category: Article
• ISSN: 0323-7648
• DOI: 10.1002/(sici)1521-4044(199802)49:2/3<75::aid-apol75>3.0.co;2-5

✦ Synopsis

Starting out from a computer simulation of a rather simple bead spring model, where the parameters are determined from an atomistic model by a numerical renormalization procedure (preceeding paper), after long simulation runs the chemical details are reintroduced into the coarse-grained chains. The resulting microscopic structure is compared to neutron scattering results. The procedure is tested for two different polycarbonate modifications.