Equilibrium and non-equilibrium processes in open systems via adaptive resolution simulations (B04)

• Subject Area: Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
• Term: since 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 233630050

In this project, we will enhance the adaptive resolution simulation (AdResS) method that provides a seamless interpolation between high- and low-resolution descriptions in one simulation box in a thermodynamically consistent framework. In the last funding period, we have extended AdResS to include open-boundary systems and different non-equilibrium conditions. Based on this, we plan to expand the AdResS capabilities to enable non-equilibrium simulations of driven systems and quantum-classical (QM/MM) AdResS simulations of open systems. Further, we will improve the scaling properties of the AdResS method in HPC environments using novel domain decomposition strategies.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 146: Multiscale Simulation Methods in Soft Matter Systems
• Applicant Institution: Johannes Gutenberg-Universität Mainz
• Co-Applicant Institution: Max-Planck-Institut für Polymerforschung
• Project Heads: Professor Dr.-Ing. André Brinkmann, since 7/2022; Dr. Robinson Cortes Huerto, since 7/2022; Professor Dr. Kurt Kremer