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HPC Conference 2021
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HPC APPLICATIONS
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Autumn Event:
Catalysis for Europe's Green Transition
Workshop on advancing industrial catalysis by synergy of experiments and supercomputing simulations
November 21-24, 2022
The workshop is organised in
partnership with PRACE
Venue: Conference Hall, Institute of Electrochemistry and Energy Systems, BAS, Acad. Georgi Bonchev Str., Bl. 10, 1113 Sofia
Description: The course is devoted to the field of catalysis and its key role in energy and materials conversion processes. The programme covers catalysis foundations as well as computational techniques that are of key importance to advance the field academically and industrially. The event is organised jointly by the Bulgarian Academy of Sciences, HITMOBIL Center of Competence at IEES-BAS, University of Sofia, Bulgaria, Daresbury Laboratory at the Science and Technology Facilities Council, UK and NCSA, Bulgaria under the partnerships of Partnership for Advanced Computing in Europe.
In the first part of the school, invited talks will address the most advanced hydrogen production technologies (generation of grey, blue, and green hydrogen), electrocatalysis in fuel cells, photocatalytic processes, biocatalysis, and bioelectrochemistry. Leading experts in the field will present the latest research achievements, the contemporary commercial technologies, and the prospective pathways toward successful transformation from carbon based to hydrogen-based zero emission economy. The second part of the school will offer general introduction to quantum chemistry methods with special attention to density functional theory, ab initio molecular dynamics, and the supercomputing challenges related to the computational modelling of materials, used in heterogeneous catalysis. Advanced techniques like metadynamics and QM/MM will be presented by experts and discussed in the context of heterogeneous catalysis and materials modelling. The advantages of using computational simulations will be illustrated via case studies on the basis of established systems in heterogeneous and bio catalysis: transition metal nanoparticles, metal oxides, zeolites as well as enzymatic reactivity and the potential catalytic properties of metal-organic frameworks will be demonstrated.
The outcomes from this training will include knowledge transfer on the following topics:
- The role of hydrogen as an energy vector of the future
- What is a catalyst and how does it work
- The key importance of catalysis in the green energy cycle (generation-storage-reuse)
- The further needs and demands on the pathway to a clean climate friendly circular economy
- What are the main computational techniques in aid of research on catalytic reactivity and properties of materials
- Key application of computational techniques to reveal pathways for catalytic reactions
- The need of high performance computing and its challenges in related to the development and performance of computational software
Target audience: Junior as well as established researchers from Central and Eastern Europe (and associated areas) with Materials background who have not previously specialised in the field of catalysis.
Registration: Please click here.
Registration deadline: November 16, 2022.
Selection process: There is a threshold number of participants (no more than 50 registrations), a timely registration is essential. Attendees should be from institutions (universities, research centers, and companies) based in the EU or Associated Countries to the Horizon 2020 Programme. We will prioritise attendees from South-East Europe, Israel, and Ukraine as well as participants that come from other EU-13 countries.
Programme: Please, click here.
Cost: There is no registration fee. The course is free of charge.
Organising committee:
Prof. Evelina Slavcheva, Institute of Electrochemistry and Energy Systems of BAS, Bulgaria
Prof. Ilian Todorov, Daresbury Laboratory at the Science and Technology Facilities Council, UK
Prof. Petko Petkov, Faculty of Chemistry and Pharmacy, Sofia University, Bulgaria
Assoc. Prof. Peicho Petkov, Faculty of Physics, Sofia University, Bulgaria
Georgi Prangov, NCSA, Bulgaria
Contact: Georgi Prangov, NCSA, Bulgaria, email: g.prangov@ncsa.bg
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