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

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

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

Research output: Contribution to journal › Article › peer-review

Abstract

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. © 2009 The Royal Society of Chemistry.

Original language	English
Pages (from-to)	25-42
Number of pages	17
Journal	Faraday Discussions
Volume	144
DOIs	https://doi.org/10.1039/b902363a
Publication status	Published - 2009

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title = "Fine-graining without coarse-graining: An easy and fast way to equilibrate dense polymer melts",

abstract = "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. {\textcopyright} 2009 The Royal Society of Chemistry.",

author = "Paola Carbone and {Ali Karimi-Varzaneh}, Hossein and Florian M{\"u}ller-Plathe",

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AU - Ali Karimi-Varzaneh, Hossein

AU - Müller-Plathe, Florian

PY - 2009

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AB - 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. © 2009 The Royal Society of Chemistry.

U2 - 10.1039/b902363a

DO - 10.1039/b902363a

M3 - Article

SN - 1359-6640

VL - 144

SP - 25

EP - 42

JO - Faraday Discussions

JF - Faraday Discussions

ER -

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

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