Molecular dynamics simulations of SCALMS, SCILL and SILP: Specific interactions, cooperative effects, self-organisation, and catalytic mechanisms (M03)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 431791331

Project M03 will perform molecular dynamics simulations for the in-depth understanding of effects that occur at the nanometre scale such as the self-organisation of IL layers and films (Kawska-Zahn approach). To account for charge polarisation in metal droplets and nanoparticles, the MM models will be extended by QeQ approaches. This effectively expands QM characterisation to MD simulations reaching the million atoms scale. Using multi-state MM models triggered by QM/MM calculations, the relaxation dynamics of deactivation and self-healing reactions of the catalyst will be elucidated.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1452: Catalysis at Liquid Interfaces (CLINT)
• Applicant Institution: Friedrich-Alexander-Universität Erlangen-Nürnberg
• Project Head: Professor Dr. Dirk Zahn