Influence of topology on effective potentials: coarse-graining ring polymers
- Author(s)
- Arturo Narros, Angel J. Moreno, Christos Likos
- Abstract
We employ computer simulations and integral equation theory techniques to perform coarse-graining of self-avoiding ring polymers with different knotedness and to derive effective interaction potentials between the centers of mass of these macromolecular entities. Different microscopic models for the monomer-monomer interactions and bonding are employed, bringing about an insensitivity of the effective interactions on the microscopic details and a convergence to a universal form for sufficiently long molecules. The pair effective interactions are shown to be accurate up to within the semidilute regime with additional, many-body forces becoming increasingly important as the polymer concentration grows. The dramatic effects of topological constraints in the form of interaction potentials are brought forward and critically discussed.
- Organisation(s)
- Computational and Soft Matter Physics
- External organisation(s)
- Heinrich-Heine-Universität Düsseldorf, University of the Basque Country
- Journal
- Soft Matter
- Volume
- 6
- Pages
- 2435-2441
- No. of pages
- 7
- ISSN
- 1744-683X
- DOI
- https://doi.org/10.1039/C001523G
- Publication date
- 2010
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 1030 Physics, Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/366eaf01-ad6f-4a8e-9655-25b7d934f289