BPCPPDYSOE21 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Theorie and Simulation - organized by Jens-Uwe Sommer (Leibniz-Institut für Polymerforschung Dresden, Dresden) (joint session CPP/DY)

CPP 17.11: Vortrag

Mittwoch, 24. März 2021, 14:40–15:00, CPPb

Consistent representation of structural and dynamical properties from coarse-grained simulation models — •Joseph Rudzinski — Max Planck Institute for Polymer Research, Mainz, Germany

``Bottom-up'' coarse-grained models retain chemical specificity by targeting the reproduction of properties from a higher-resolution reference model. These models are inherently limited by the molecular representation, set of interaction potentials, and parametrization method. These limitations often result in an inaccurate description of cross-correlations between coarse-grained degrees of freedom, complicating the stabilization of hierarchical structures in soft matter systems. Perhaps more troubling, reduced molecular friction and softer interaction potentials obscure the connection to the true dynamical properties of the system. In this talk, I will discuss the relationship between these two problems and introduce methodologies for characterizing and improving the dynamical properties generated by coarse-grained simulation models.