Literature DB >> 22714871

How good are coarse-grained polymer models? A comparison for atactic polystyrene.

Hossein Ali Karimi-Varzaneh1, Nico F A van der Vegt, Florian Müller-Plathe, Paola Carbone.   

Abstract

This review provides an overview of the various coarse-grained models that have been developed in the past few years for amorphous polystyrene. Different techniques to develop the force fields and different mapping schemes lead to models that perform differently depending on the properties investigated. This review collects and compares the models to guide the reader in the choice of the best model for the application of interest. It is expected that the central features of the various coarse-graining procedures will also apply to systems other than polystyrene and that some of the conclusions about different coarse-graining strategies are general.
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Entities:  

Year:  2012        PMID: 22714871     DOI: 10.1002/cphc.201200111

Source DB:  PubMed          Journal:  Chemphyschem        ISSN: 1439-4235            Impact factor:   3.102


  7 in total

1.  Energy Renormalization for Coarse-Graining the Dynamics of a Model Glass-Forming Liquid.

Authors:  Wenjie Xia; Jake Song; Nitin K Hansoge; Frederick R Phelan; Sinan Keten; Jack F Douglas
Journal:  J Phys Chem B       Date:  2018-02-05       Impact factor: 2.991

2.  Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors.

Authors:  Maryam Reisjalali; Rex Manurung; Paola Carbone; Alessandro Troisi
Journal:  Mol Syst Des Eng       Date:  2022-01-07

3.  Glassy worm-like micelles in solvent and shear mediated shape transitions.

Authors:  Kaushik Chakraborty; Kandaswamy Vijayan; Andre E X Brown; Dennis E Discher; Sharon M Loverde
Journal:  Soft Matter       Date:  2018-05-23       Impact factor: 3.679

4.  Onset of static and dynamic universality among molecular models of polymers.

Authors:  Kazuaki Z Takahashi; Ryuto Nishimura; Nobuyoshi Yamato; Kenji Yasuoka; Yuichi Masubuchi
Journal:  Sci Rep       Date:  2017-09-28       Impact factor: 4.379

Review 5.  Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers.

Authors:  Niki Vergadou; Doros N Theodorou
Journal:  Membranes (Basel)       Date:  2019-08-08

6.  Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws.

Authors:  Maximilian Ries; Gunnar Possart; Paul Steinmann; Sebastian Pfaller
Journal:  Polymers (Basel)       Date:  2019-11-06       Impact factor: 4.329

7.  Changes in Ion Concentrations upon the Binding of Short Polyelectrolytes on Phospholipid Bilayers: Computer Study Addressing Interesting Physiological Consequences.

Authors:  Tomáš Blovský; Karel Šindelka; Zuzana Limpouchová; Karel Procházka
Journal:  Polymers (Basel)       Date:  2022-09-02       Impact factor: 4.967

  7 in total

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