Simulation of diffusion-reaction processes
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.
- 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?