Departmental seminar on 26th October 2022
This time we have a guest, Prof. Dr. Joachim Sauer, from Humboldt University of Berlin. The topic of his lecture is Ab Initio Free Energy Predictions with Chemical Accuracy: Adsorption and Catalysis in Nanoporous Materials.
The rational design of improved nanoporous materials requires the reliable prediction of rate and equilibrium constants, i.e. free energies, for elementary reactions and adsorption/desorption steps with no other input than the atomic positions. For realistic molecule-surface interaction models with hundreds of atoms in the simulation cell, with an accuracy that is comparable to experiment, this is a challenging problem of computational quantum chemistry. A general ab initio divide-and-conquer approach that uses (i) hybrid high-level QM (reaction site): low level QM (periodic solid) energies for stationary points and (ii) anharmonic partition functions for local sampling of the potential energy surface, will be presented. With this model a chemical accuracy (±4 kJ/mol) is reached for elementary reaction steps in zeolites and for adsorption in zeolites and MOFs.
The lecture will take place in person, in the hall CH3, Faculty of Science, Hlavova 8, Praha 2.
An informal discussion with the speaker on general topics of todays science will follow in the seminar room of the department (304F) over a cup of tea/coffee. All interested participants are welcome.
