Poštovane kolegice i kolege, 

U ime Izvršnog odbora Udruge kemijskih inženjera i tehnologa Split, pozivam vas na predavanje: Multi-scale Modelling Simulations Considering the Future of Chemical Engineering koje će održati prof. Blaž Likozar s National Institute of Chemistry (NIC) u Ljubljani. 

Predavanje će se održati u petak, 29. svibnja 2026. godine s početkom u 14 sati u predavaonici E402 Kemijsko-tehnološkog fakulteta u Splitu. 

Abstract:

While the concept of multi-scale catalysis modelling stems from ab initio calculations, their coupling to higher lever simulations is required to unlock its full potential. The application to industrially-relevant conditions began in the previous decade, when it was acknowledged that surface phenomena themselves might predict a good catalyst, but cannot ascertain that it will actually perform well when applied. With increasing computational power, we are approaching the dream of designing the catalyst, reactor and operational parameters concomitantly. If possible, this is performed on a first-principles basis, requiring a decrease in the uncertainty of in silico computations and construction of a viable digital twin, encompassing all scales from single atom catalysis to continuum.
As such approaches require a tremendous amount of computational and human power, machine learning methods have been proposed to usher this new reality. Nonetheless, this is not without challenges. Adhering primarily to (simplified) surface phenomena, although useful in preliminary catalyst screening, risks losing features upon further scale-up.
Herein, we will present some topical use cases in the field of emerging chemical feedstocks, such as CO2 reduction, hydrogenations and bio-refining. Being on the nexus of catalysis, engineering and computing, these examples show how different aspects might be capitalised: looking into, for example, computational catalyst design, multi-scale CO2 conversion description, optimisation for complex bio-based feedstock processing etc.

CV:

Prof. Blaž Likozar is the head of the Department of Catalysis and Chemical Reaction Engineering at the National Institute of Chemistry (NIC), leading the programme “Chemical Reaction Engineering”, as well as numerous research projects (15 H2020 / 50 in Horizon Europe alone). His expertise lies (among others) in heterogeneous catalysis materials, modelling, simulation, and optimization of process fluid mechanics, transport phenomena, and chemical kinetics. He worked at the University of Delaware in 2014–2015 as a Fulbright Program researcher. He has authored >400 articles, was cited >10000 times, having a h-index of 61. He is also involved in many industrial projects, amongst others, with TotalEnergies, Evonik Industries, UPM, Novartis, Carbon Recycling International… He is a recipient of the Pregl and Zois awards.