Multiscale modelling of SILP and SCILL catalysis (M02) (SFB 1452 CLINT M02)
Third Party Funds Group - Sub project
Acronym: SFB 1452 CLINT M02
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 M02 focusses on multi-scale simulations in the field of SILP and SCILL catalysis for tuning of the catalytic complex, the IL, and the support material in order to maximise efficiency of reactions studied in C01 and B06. This requires the development of hybrid quantum mechanics/ molecular mechanics approaches to embed the local quantum description of the reactive centre into the surrounding IL film. Molecular dynamics simulations will be used to enhance the spatial coordination of the reactants with the interfaces, by investigation of the structural and transport properties of IL and reactants. Molecular simulations of IL interface dynamics shall be used to parametrise the lattice-Boltzmann models in M04.
Involved:
Contributing FAU Organisations:
Physics Underlying Life Science (PULS)
Collaborative Research Centre 1452/1 Catalysis at Liquid Interfaces (CLINT)
