Simulation of chemical reactivities
- Project leader(s)
Project C04 will simulate reaction mechanisms, barriers, turnover frequencies, selectivities, and steric requirements for the new reactions entering the CRC. We will add kinetic modeling to calculate concentration profiles over time, which allows for a direct comparison with measurements. To model the whole catalytic system in a pore, we will develop and apply machine learning models trained on density functional theory data. We can build on significant experience and program- and method development within our group. Such an approach will allow us to model processes like the pore-wall collapse of the catalyst and its effect on the reaction.
- What are the atomistic details of the reaction mechanisms of olefin metathesis, rhodium-catalyzed asymmetric addition reactions, or ruthenium-catalyzed amine formation? Our understanding of the reaction mechanism allows us to tailor the properties of linkers and pores to the reaction.
- Which ingredients are needed to create large-pore COFs? Interlayer displacements of 2D COFs reduce their pore size. Substitutions anchor each layer to the next one. Our simulations shed light on the energetics of structural rearrangements.
- How do molecules fragment and desorb in atom-probe tomography? Computational techniques needed to be established to help the extension of APT to soft matter.
M. Kirchhof, K. Gugeler, A.-K. Beurer, F. R. Fischer, D. Batman, S. M. Bauch, S. Kolin, E. Nicholas, R. Schoch, Ch. Vogler, S. R. Kousik, A. Zens, B. Plietker, P. Atanasova, S. Naumann, M. Bauer, J. R. Bruckner, Y. Traa, J. Kästner and Sabine Laschat Catal. Sci. Technol., 2023, 13, 3709-3724.
J. Heitkämper, J. Herrmann, M. Titze, S. M. Bauch, R. Peters and J. Kästner ACS Catal. 2022, 12, 2, 1497–1507.