B6 (N): Topological validation of coarse-grained polymer models
In this project we will validate mesoscopic coarse-grained models by using topological identifiers. We focus on different popular coarse-grained (CG) models with soft interactions. We propose to use molecular knots as quantifiers to test if equilibration of topology is reached. Furthermore, we plan to conduct large-scale molecular dynamics simulations of fine-grained models to study the occurrence of knots in melts as a function of chain length and stiffness, density and confinement. This data will serve as a reference against which performance and structures of coarse-grained models will be validated. It will also provide insight into a relatively unexplored area of polymer topology and allow us to test concepts from polymer physics such as the ideality assumption.
Funding for this project has started in July 2018.
Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators
Journal of Physics: Condensed Matter,
(2021);
doi:10.1088/1361-648x/abf20c
Can Soft Models Describe Polymer Knots?
Macromolecules 53 (23),
10475-10486
(2020);
doi:10.1021/acs.macromol.0c02079
Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT
Macromolecules 52 (3),
968-981
(2019);
doi:10.1021/acs.macromol.8b01863
Mapping onto Ideal Chains Overestimates Self-Entanglements in Polymer Melts
ACS Macro Letters 7 (6),
757-761
(2018);
doi:10.1021/acsmacrolett.8b00210
Contact
- Dr. Kostas Daoulas
- Max Planck-Institut für Polymerforschung
- Ackermannweg 10
- D-55128 Mainz
- Tel: +49 6131 379 218
- Fax: +49 6131 379340
- kostas.daoulasfWVYz@MGGYvLmpip-mainz.mpg.de
- http://www.mpip-mainz.mpg.de/~daoulas/
- Dr. Peter Virnau
- Institut für Physik
- Universität Mainz
- Staudingerweg 9
- D-55128 Mainz
- Tel: +49 6131 39 20493
- Fax: +49 6131 39 20496
- virnauy@toENKuni-mainz de
- https://www.komet1.physik.uni-mainz.de/people/peter-virnau