Conformations of high-generation dendritic polyelectrolytes

Autor(en)

Sebastian Huißmann, Christos Likos, Ronald Blaak

Abstrakt

We perform monomer-resolved computer simulations of high-generation dendritic molecules, varying the amount of charge and the spacer length between subsequent generations. Charged entities (monomers and counterions) are simulated with the explicit Coulomb interaction, employing the Ewald summation technique. We discover considerable stretching of the molecules with increasing generation number and spacer length, whereas the effects of charging are less pronounced on the overall size of the molecule than those of the former two parameters. For large generations and spacer lengths, charging of the molecules leads to both the opening of large voids within the dendrimer and to charge distributions that are nearly uniform along the molecule's extent. These findings suggest both the possible usage of charge dendrimers as efficient encapsulating agents and their character as realizations of model charged colloids with a uniform charge distribution in their interior.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

Heinrich-Heine-Universität Düsseldorf

Journal

Journal of Materials Chemistry

Band

20

Seiten

10486-10494

Anzahl der Seiten

9

ISSN

0959-9428

DOI

https://doi.org/10.1039/C0JM01584A

Publikationsdatum

2010

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/0d3db6e4-f334-4fa3-bc2b-616ec49ac6ee