Explicit vs Implicit Water Simulations of Charged Dendrimers

Autor(en)

Sebastian Huißmann, Christos Likos, Ronald Blaak

Abstrakt

Charged dendrimers with terminal or full charge of the nodes, single- or double-spacer, are simulated and a comparison is made between implicit and explicit water results. The main conclusion is that modeling the solvent with a continuum (dielectric constant epsilon(r) = 80) and ignoring its discrete nature results into a surprisingly accurate description of their properties. Sizes, density profiles and spacer dependence are reproduced within 10% at most. The counterion intake is overestimated by the implicit water model because in reality water intrudes all the way to the center and locally expels some counterions. The amount of water absorbed increases rapidly with charging the dendrimer.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Macromolecules

Band

45

Seiten

2562-2569

Anzahl der Seiten

8

ISSN

0024-9297

DOI

https://doi.org/10.1021/ma202520d

Publikationsdatum

2012

Peer-reviewed

Ja

ÖFOS 2012

103023 Polymerphysik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103029 Statistische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/5b7cc051-f995-4218-b542-ebe21311dc3e