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 N0.54, 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.
Язык оригиналаанглийский
Страницы (с-по)100-109
ЖурналMacromolecular Theory and Simulations
Том24
Номер выпуска2
DOI
СостояниеОпубликовано - 2015

ID: 3934373