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Molecular Dynamics Simulations of Hyperbranched PAMAM Vicsek Fractals
Author(s) -
Fürstenberg Florian,
Gurtovenko Andrey A.,
Dolgushev Maxim,
Blumen Alexander
Publication year - 2015
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201400063
Subject(s) - radius of gyration , dendrimer , molecular dynamics , fractal , autocorrelation , gyration , statistical physics , microsecond , force field (fiction) , chemical physics , polymer , polymer science , materials science , polymer chemistry , chemistry , physics , computational chemistry , mathematics , composite material , mathematical analysis , geometry , statistics , quantum mechanics , astronomy
Within the broad class of hyperbranched polymers, highly symmetrical objects (such as dendrimers and Vicsek fractals) are of special theoretical interest. Here we study, using the MARTINI force‐field, polyamidoamine Vicsek fractals (PVF) in silico, focusing on their structure and dynamics in dilute solution. Our extensive microsecond‐long simulations show that the radius of gyration of PVF scales with the molecular weight as N 0.54 , behavior rather close to that of stars and considerably distinct from that of dendrimers. The study of the radial density profiles indicates that different parts of the PVF interpenetrate significantly, fact which stresses the soft and sparse character of PVF. These results are also supported by our findings for the rotational autocorrelation functions.