Molecular dynamics simulations of SCALMS, SCILL and SILP: Specific interactions, cooperative effects, self-organisation, and catalytic mechanisms (M03) (SFB 1452 CLINT M03)
Third Party Funds Group - Sub project
Acronym: SFB 1452 CLINT M03
Start date : 01.01.2021
End date : 31.12.2024
Overall project details
Overall project
Catalysis at Liquid Interfaces (CLINT) (SFB 1452 CLINT)
Jan. 1, 2021 - Dec. 31, 2024
Project details
Scientific Abstract
Scientific Abstract
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.
Involved:
Contributing FAU Organisations:
Professur für Theoretische Chemie
Collaborative Research Centre 1452/1 Catalysis at Liquid Interfaces (CLINT)
