Molecular modelling of surface and particle interactions (D01)

• Subject Area: Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 416229255

The objective of D01 is to provide insights into interactions accessible only by molecular modelling. We will ap-ply advanced molecular dynamic simulations in conjunction with methods of statistical physics and neural net-works to understand the interplay between ligandstabilised nanoparticles, solvent, and functionalised stationary phase material. Ultimately, we will optimise interactions to control diffusing transport within the stationary phase materials. This understanding will inform experimental efforts by providing suitable nanoparticle-pore interactions in the explicit solvent environment. Finally, we will enable systematic coarse-graining from the atomic to the mesoscopic scale while parametrising and characterising nanoparticles and functionalised pore surfaces.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1411: Design of particulate products
• Applicant Institution: Friedrich-Alexander-Universität Erlangen-Nürnberg
• Project Head: Professorin Dr. Ana-Suncana Smith