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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