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May 16, 2024

CRC 1333 Minisymposium on "Catalysis under Confinement"

REGISTER NOW – May 16, 2024

Minisymposium "Catalysis under Confinement"

Project C05

Simulation of diffusion-reaction processes

  • Project leader(s)
  • Team
Prof. Dr.-Ing. Niels Hansen
Prof. Dr.-Ing. Niels Hansen
University of Stuttgart
Marc Högler
Marc Högler
University of Stuttgart
  • Summary
  • Publications

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

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.

Research Questions

  • How do pore diameter and pore surface influence diffusion and density profiles of solvent, reactants and products?
  • How does pore geometry affect mass transport and molecular distribution?
  • Can the solvent be tuned to optimize catalytical reactivity and selectivity?
  • What are the most essential parameters in a multiscale modelling approach?