Multiscale modelling of SILP and SCILL catalysis (M02)

• Subject Area: Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
• Term: since 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 431791331

Project M02 focusses on multiscale 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.

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