A hierarchical modelling framework to simulate diffusion-reaction processes in mesoporous confinement (C05)

• Subject Area: Technical Thermodynamics ; Chemical and Thermal Process Engineering
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 358283783

A multiscale approach linking simulation data obtained in model pores at atomistic resolution with realistic geometrical models of mesopore space based on physical reconstruction is developed with the aim to deconvolute, understand, predict and utilize confinement effects in molecular heterogeneous catalysis. Close feedback to continuous flow experiments and advanced diffraction analysis will provide an unprecedented high-resolution picture of the confined reaction space on the one hand and numerical models, capable to describe macroscopic behavior, on the other.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1333: Molecular Heterogeneous Catalysis in Confined Geometries
• Applicant Institution: Universität Stuttgart
• Project Heads: Professor Dr.-Ing. Joachim Groß, until 6/2022; Professor Dr.-Ing. Niels Hansen