Adaptive coupling of scales in molecular dynamics and beyond to fluid dynamics (C01)

A rigorous mathematical formulation of the physical model of open systems has allowed for a generalization of the adaptive resolution simulation technique (AdResS) to a molecular dynamics technique for open systems in and out of equilibrium. A further step forward, with encouraging early results, aims at the coupling of an open particle-based region to fluctuating hydrodynamics (FHD). Applications to relevant systems will in turn provide information onthe accuracy of the theoretical model and will drive further mathematical refinements, in a circular strategy of development of the subject.

DFG Programme Collaborative Research Centres

Subproject of SFB 1114:  Scaling Cascades in Complex Systems

Applicant Institution Freie Universität Berlin

Project Heads Professor Dr. Luigi Delle Site; Professor Dr. Felix Höfling, until 6/2022; Professor Dr.-Ing. Rupert Klein