Multiblob coarse-graining for mixtures of long polymers and soft colloids

Autor(en)

Emanuele Locatelli, Barbara Capone, Christos N. Likos

Abstrakt

Soft nanocomposites represent both a theoretical and an experimental challenge due to the high number of the microscopic constituents that strongly influence the behaviour of the systems. An effective theoretical description of such systems invokes a reduction of the degrees of freedom to be analysed, hence requiring the introduction of an efficient, quantitative, coarse-grained description. We here report on a novel coarse graining approach based on a set of transferable potentials that quantitatively reproduces properties of mixtures of linear and star-shaped homopolymeric nanocomposites. By renormalizing groups of monomers into a single effective potential between a f-functional star polymer and an homopolymer of length N-0, and through a scaling argument, it will be shown how a substantial reduction of the to degrees of freedom allows for a full quantitative description of the system. Our methodology is tested upon full monomer simulations for systems of different molecular weight, proving its full predictive potential.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Journal of Chemical Physics

Band

145

Anzahl der Seiten

10

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.4965957

Publikationsdatum

11-2016

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie

Schlagwörter

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/0cb6bbde-fedd-42eb-ad96-554c58ea6eb1