Collaborative Research Center 1333
Molecular Heterogeneous Catalysis
in Confined Geometries
A hierarchical modelling framework to simulate diffusion-reaction processes in mesoporous confinement
Leveraging molecular simulations for the utilization of confinement effects to improve catalytic reactions
Molecular dynamics simulations will guide material and solvent selection for catalysis under confinement. Close feedback to continuous flow experiments and advanced diffraction analysis will enable to build a multiscale modeling approach that allows to map interfacial dynamics into reduced order representations such as density and diffusion profiles to evaluate in silico the optimal morphology of the catalyst domain, the best solvent system and surface modification.
Research focus in the second funding period (2022-2026):
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.
L. Rautenbach, M. Nandeshwar, E. Goldstein, M. Högler, M. Häußler, A. Allgaier, A. Bauer, D. Hornung, A. Beck, C. Franke, J. Osterbrink, J. R. Bruckner, J. Kästner, J. van Slageren, J. Pleiss, N. Hansen, M. R. Buchmeiser and R. Peters
ACS Catal 2026, 16, 11, 10371–10384.
M. Nurhuda, T. W. Teh, D. Packwood and N. Hansen
Adv. Theory Simul. 2026, 9, e00003.
E. J. Wimmer, Z. Beydeda, M. Högler, N. Wendland, N. Hansen, M. Dyballa and D. P. Estes
Organometallics 2026, 45, 6, 727-739.
S. Bhattacharya, M. Högler, J. R. Bruckner, B. Atwi, N. Hansen, F. R. Fischer, M. R. Buchmeiser
Catal. Sci. Technol. 2026, 16, 2170-2184.
J. H. Jung, T. Schächtel, Y. Ou, S. Itzigehl, M. Högler, N. Hansen, J. R. Bruckner and B. Grabowski
arXiv 2025 2512.02309.
P. Probst, M. Lindemann, J. R. Bruckner, B. Atwi, D. Wang, F. R. Fischer, M. Högler, M. Bauer, N. Hansen, M. Dyballa and M. R. Buchmeiser
J. Am. Chem. Soc. 2025, 147, 8741–8750.
M. Högler, T. Kobayashi, H. Kraus, B. Atwi, M. R. Buchmeiser, M. Fyta and N. Hansen
Chem. Eur. J. 2025, 31, e202403237.
H.-H. Nguyen, M. Högler, N. Schnabel, N. Hansen, T. Sottmann and D. P. Estes
ACS Catal. 2024, 14, 11252–11261.
L. Grunenberg, Ch. Keßler, T. Wei Teh, R. Schuldt, F. Heck, J. Kästner, J. Groß, N. Hansen and B. V. Lotsch
ACS Nano 2024, 18, 25, 16091–16100.
H. Kraus, M. Högler and N. Hansen
J. Phys. Chem. C 2023, 127, 29, 14374–14388.
C. Kessler, R. Schuldt, S. Emmerling, B. Lotsch, J. Kästner, J. Groß and N. Hansen
Microporous Mesoporous Mater. 2022, 336, 111796.
H. Kraus and N. Hansen
Adsorption 2022, 28, 125–136.
F. Ziegler, H. Kraus, M. J. Benedikter, D. Wang, J. R. Bruckner, M. Nowakowski, K. Weißer, H. Solodenko, G. Schmitz, M. Bauer, N. Hansen and M. R. Buchmeiser
ACS Catal. 2021, 11, 11570-11578.
C. Kessler, J. Eller, J. Groß and N. Hansen
Microporous Mesoporous Mater. 2021, 111263.
H. Kraus, J. Rybka, A. Höltzel, N. Trebel, U. Tallarek and N. Hansen
Mol. Simul. 2021, 47, 306-316.
T. Kobayashi, H. Kraus, N. Hansen and M. Fyta
ChemCatChem 2021, 13, 739– 746.
F. Ziegler, J. Teske, I. Elser, M. Dyballa, W. Frey, H. Kraus, N. Hansen, J. Rybka, U. Tallarek and M.R. Buchmeiser
J. Am. Chem. Soc. 2019, 141, 19014-19022.
E. Sauer and J. Groß
Langmuir 2019, 35, 11690-11701.
N. Schädel, J. Gebhardt, M. Löffler, D. Garnier, N. Hansen and S. Laschat
J. Phys. Org. Chem. 2019, 32, e3936.
© University Stuttgart 2026
