Masterclass Series on First-Principles Multiscale Modeling of Energy Conversion Processes

Professor Karsten Reuter, Technical University of Munich

Tuesday 20th - Friday 23rd August 2019
Time: 10.00-11.00
Venue: Room G20, Royal School of Mines, Imperial College London
Contact: Ms Hafiza Bibi
Tel: 0707 594 7252

Speaker: Professor Karsten Reuter, Technical University of Munich


Description: A series of four lectures on the topic of multi-scale modelling delivered by Prof. Karsten Reuter from the Technical University of Munich ( The titles of the lectures are:


Lecture 1:
Introduction to multiscale modeling approaches (concurrent vs. hierarchical modeling), the first-principles basis, sensitivity analyses
Concurrent approaches I: ab initio thermodynamics and the computational hydrogen electrode

Lecture 2:
Concurrent approaches II: atomically resolved embedding (QM/MM, solid-state embedding, QM/Me), continuum embedding/implicit solvation

Lecture 3:
Hierarchical approaches: first-principles kinetic Monte Carlo (1p-kMC), 1p-kMC to computational fluid dynamics

Lecture 4:
New avenues: computational screening & machine learning within the multiscale modeling/ energy context


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