Die u:cris Detailansicht:
Multi-blob coarse graining for ring polymer solutions
- Autor(en)
- Arturo Narros, Christos N. Likos, Angel J. Moreno, Barbara Capone
- Abstrakt
We present a multi-scale molecular modeling of concentrated solutions of
unknotted and non-concatenated ring polymers under good solvent
conditions. The approach is based on a multi-blob representation of each
ring polymer, which is capable of overcoming the shortcomings of
single-blob approaches that lose their validity at concentrations
exceeding the overlap density of the solution [A. Narros, A. J. Moreno,
and C. N. Likos, Soft Matter, 2010, 6, 2435]. By means of a first principles
coarse-graining strategy based on analytically determined effective
pair potentials between the blobs, computed at zero density, we
quantitatively reproduce the single molecule and solution properties of a
system with well-defined topological constraints. Detailed comparisons
with the underlying, monomer-resolved model demonstrate the validity of
our approach, which employs fully transferable pair potentials between
connected and unconnected blobs. We demonstrate that the pair structure
between the centers of mass of the rings is accurately reproduced by the
multi-blob approach, thus opening the way for simulation of arbitrarily
long polymers. Finally, we show the importance of the topological
constraint of non-concatenation on the structure of the concentrated
solution and in particular on the size of the correlation hole and the
shrinkage of the rings as melt concentrations are approached.
- Organisation(en)
- Computergestützte Physik und Physik der Weichen Materie
- Externe Organisation(en)
- University of the Basque Country
- Journal
- Soft Matter
- Band
- 10
- Seiten
- 9601-9614
- Anzahl der Seiten
- 14
- ISSN
- 1744-683X
- DOI
- https://doi.org/10.1039/c4sm01904k
- Publikationsdatum
- 2014
- Peer-reviewed
- Ja
- ÖFOS 2012
- 103036 Theoretische Physik, 103023 Polymerphysik
- Schlagwörter
- ASJC Scopus Sachgebiete
- Condensed Matter Physics, Allgemeine Chemie
- Link zum Portal
- https://ucrisportal.univie.ac.at/de/publications/4dfc8050-2e62-49ca-8752-1be9344d2c1b