Symmetry-breaking in cumulative measures of shapes of polymer models.

Détails

ID Serval
serval:BIB_357CEB0096EE
Type
Article: article d'un périodique ou d'un magazine.
Collection
Publications
Institution
Titre
Symmetry-breaking in cumulative measures of shapes of polymer models.
Périodique
Journal of Chemical Physics
Auteur⸱e⸱s
Millett K.C., Rawdon E.J., Tran T.V., Stasiak A.
ISSN
1089-7690[electronic], 0021-9606[linking]
Statut éditorial
Publié
Date de publication
2010
Volume
133
Numéro
15
Pages
154113
Langue
anglais
Résumé
Using numerical simulations we investigate shapes of random equilateral open and closed chains, one of the simplest models of freely fluctuating polymers in a solution. We are interested in the 3D density distribution of the modeled polymers where the polymers have been aligned with respect to their three principal axes of inertia. This type of approach was pioneered by Theodorou and Suter in 1985. While individual configurations of the modeled polymers are almost always nonsymmetric, the approach of Theodorou and Suter results in cumulative shapes that are highly symmetric. By taking advantage of asymmetries within the individual configurations, we modify the procedure of aligning independent configurations in a way that shows their asymmetry. This approach reveals, for example, that the 3D density distribution for linear polymers has a bean shape predicted theoretically by Kuhn. The symmetry-breaking approach reveals complementary information to the traditional, symmetrical, 3D density distributions originally introduced by Theodorou and Suter.
Mots-clé
Computer Simulation, Models, Molecular, Molecular Conformation, Polymers/chemistry
Pubmed
Web of science
Création de la notice
10/03/2011 18:23
Dernière modification de la notice
20/08/2019 14:22
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