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Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates

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

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 207 KB
Volume: 49
Category: Article
ISSN: 0323-7648
DOI: 10.1002/(sici)1521-4044(199802)49:2/3<61::aid-apol61>3.0.co;2-v

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✦ Synopsis

The paper introduces a systematic procedure to coarse grain atomistic polymer models into a mesoscopic model, which then allows an effective and fast simulation of melts. The method, which provides information on both static and dynamic properties, is tested for three different modifications of polycarbonate. The models successfully describe the variation in the Vogel -Fulcher temperature as well as the total chain extension. The effective speedup compared to the corresponding atomistic simulation is significantly above 10 3 .

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Simulation of polymer melts. II. From co

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

✍ W. Tschöp; K. Kremer; O. Hahn; J. Batoulis; T. Bürger 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 106 KB 👁 1 views

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