Dynamically consistent coarse-grained models (A02)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 233630050

The aim of this project is to develop methods that endow chemically-specific coarse-grained (CG) simulation models with consistent dynamical properties. In the second funding period, we have introduced a non-Markovian simulation method based on a generalised Langevin equation (GLE) with an isotropic memory kernel derived from force correlation functions. In the third funding period, we want to develop this method to operability for chemically-specific CG simulation models. The new methods will be applied to penetrant/plasticiser dynamics in polymers and dynamics of ionic liquids at different thermodynamic state points.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 146: Multiscale Simulation Methods in Soft Matter Systems
• Applicant Institution: Johannes Gutenberg-Universität Mainz
• Co-Applicant Institution: Technische Universität Darmstadt
• Project Head: Professor Dr. Nico van der Vegt