67 citations · 72 across the 4 of their papers we have counts for
4 papers
Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-grained, and Slip-spring Simulations
Alireza F. Behbahani, Ludwig Schneider, Anastassia Rissanou +9
A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. T…
Data-driven Uncertainty Quantification for Systematic Coarse-grained Models
Tangxin Jin, Anthony Chazirakis, Evangelia Kalligiannaki +2
In this work, we present methodologies for the quantification of confidence in bottom-up coarse-grained models for molecular and macromolecular systems. Coarse-graining methods hav…
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…
Dynamics of locally coupled agents with next nearest neighbor interaction
J. Herbrych, A. G. Chazirakis, N. Christakis +1
We consider large but finite systems of identical agents on the line with up to next nearest neighbor asymmetric coupling. Each agent is modelled by a linear second order different…