TY - JOUR

T1 - Molecular Dynamics Simulations of Hyperbranched PAMAM Vicsek Fractals

AU - Fürstenberg, F.

AU - Gurtovenko, A.A.

AU - Dolgushev, M.

AU - Blumen, A.

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

U2 - 10.1002/mats.201400063

DO - 10.1002/mats.201400063

M3 - Article

VL - 24

SP - 100

EP - 109

JO - Macromolecular Theory and Simulations

JF - Macromolecular Theory and Simulations

SN - 1022-1344

IS - 2

ER -