Masterclass

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 (https://www.ch.tum.de/en/faculty/staff/active-members/r/prof-dr-karsten-reuter/). 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

 

  • Reuter_Karsten_2.jpg
6yBGvF_web.jpg

Follow @tyc_london for updates from the Thomas Young Centre.