87 citations · 150 across the 8 of their papers we have counts for
8 papers
Topological comparison of flexible and semiflexible chains in polymer melts with -chains
Maurice P. Schmitt, Sarah Wettermann, Kostas Ch. Daoulas +2
A central paradigm of polymer physics states that chains in melts behave like random walks as intra- and interchain interactions effectively cancel each other out. Likewise, -ch…
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…
One size fits all: equilibrating chemically different polymer liquids through universal long-wavelength description
Guojie Zhang, Torsten Stuehn, Kostas Ch. Daoulas +1
Mesoscale behavior of polymers is frequently described by universal laws. This physical property motivates us to propose a new modeling concept, grouping polymers into classes with…
Equilibration of High Molecular-Weight Polymer Melts: A Hierarchical Strategy
Guojie Zhang, Livia A. Moreira, Torsten Stuehn +2
A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurat…
The Cassie-Wenzel transition of fluids on nanostructured substrates: Macroscopic force balance versus microscopic density-functional theory
Nikita Tretyakov, Periklis Papadopoulos, Doris Vollmer +3
Classical density functional theory is applied to investigate the validity of a phenomenological force-balance description of the stability of the Cassie state of liquids on substr…
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…