Project Details
Projekt
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
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
Applicant Institution
Universität Stuttgart
Project Heads
Professorin Maria Fyta, Ph.D.; Professor Dr. Christian Holm
