Conformations of high-generation dendritic polyelectrolytes
- Author(s)
- Sebastian Huißmann, Christos Likos, Ronald Blaak
- Abstract
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(s)
- Computational and Soft Matter Physics
- External organisation(s)
- Heinrich-Heine-Universität Düsseldorf
- Journal
- Journal of Materials Chemistry
- Volume
- 20
- Pages
- 10486-10494
- No. of pages
- 9
- ISSN
- 0959-9428
- DOI
- https://doi.org/10.1039/C0JM01584A
- Publication date
- 2010
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 1030 Physics, Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/0d3db6e4-f334-4fa3-bc2b-616ec49ac6ee