A multi-scale simulation approach for optimizing molecular heterogeneous catalysis in confined geometries (C06+)

• Subject Area: Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics ; Theoretical Condensed Matter Physics
• Term: from 2018 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 358283783

We will investigate the role of structural, conformational details, as well as the dynamics and transport properties of the starting material (reactants) and products with immobilized catalysts within confined nanometer-sized geometries. From bottom-up we will study intermolecular interactions within the density-functional-theory approach. At larger scales we will quantify the transport of reactants and products in and out of confined spaces during the catalysis with a reactive or hybrid particle/lattice Boltzmann algorithm.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1333: Molecular Heterogeneous Catalysis in Confined Geometries
• Applicant Institution: Universität Stuttgart
• Project Heads: Professorin Dr. Maria Fyta, Ph.D.; Professor Dr. Christian Holm