Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts

Paola Carbone; Hossein Ali Karimi-Varzaneh; Florian Müller-Plathe

doi:10.1039/B902363A

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Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts

Paola Carbone , Hossein Ali Karimi-Varzaneh and Florian Müller-Plathe

Faraday Discuss., 2010, 144, 25-42

DOI: 10.1039/B902363A
Received 04 Feb 2009, Accepted 05 Mar 2009
First published on the web 04 Aug 2009
This article is part of the collection: Multiscale Modelling of Soft Matter

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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.

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Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts

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