4 papers
Dynamic coarse-graining of polymer systems using mobility functions
Bing Li, Kostas Daoulas, Friederike Schmid
We propose a dynamic coarse-graining (CG) scheme for mapping heterogeneous polymer fluids onto extremely CG models in a dynamically consistent manner. The idea is to use as target…
Hierarchical modeling of polystyrene melts: From soft blobs to atomistic resolution
Guojie Zhang, Anthony Chazirakis, Vagelis A. Harmandaris +3
We demonstrate that hierarchical backmapping strategies incorporating generic blob-based models can equilibrate melts of high-molecular-weight polymers, described with chemically s…
Splay--density coupling in semiflexible main-chain nematic polymers with hairpins
Aleksandar Popadić, Daniel Svenšek, Rudolf Podgornik +2
We establish a macroscopic description of the splay--density coupling in semiflexible main-chain nematic polymers with hairpins, using a vectorial continuity constraint for the "re…
Monte Carlo simulation study of diblock copolymer self assembly
George J. Papakonstantopoulos, Kostas Ch. Daoulas, Marcus Muller +1
A technique is presented which maps the parameters of a bead spring model, using the Flory Huggins theory, to a specific experimental system. By keeping only necessary details, for…