Tandem Catalysis/Reactor Design: A Myth or Digital Twinning Reality?
While the Renaissance ideal of understanding and describing the reality remains unchallenged, the approach has changed. First, rather successful attempts of using elegant relations as models have given way to correlations, aimed at prediction and far removed from fundamental understanding. A second revolution has been brought about as an unyielding consequence of Moore’s law. The available computing capabilities nowadays allow for the construction of models, which are firmly rooted in the nature’s first principles and complex enough to correctly capture the real world.
In the field of chemical engineering, it has become possible to describe the intimate and intricate relation between catalysis and reactor design. The individual stages of a process can be described with mature tools: from density functional theory on the electronic level to computational fluid dynamics on the reactor level with possible extensions to include economics and logistics of the process. For the catalysis of the 21st century to fully harness the potential of the digital capabilities, coupling of the available tools will be, along with their improvements, the pivotal point. Nascent approaches, such as machine learning and general artificial intelligence, are envisioned to provide the missing links.
Ultimately, a catalytic process will be described to such detail as to produce a digital twin. In the future, such models will be indispensable for optimization, as the use of raw materials and energy products cannot be avoided but should be kept to the thermodynamically feasible minima.
Researcher at the National Institute of Chemistry (Head)
Prof. Dr. Blaž Likozar is a permanent position researcher at the National Institute of Chemistry (head), while also affiliated to the University of Ljubljana, as well as the Pulp and Paper Institute. He graduated in Chemical Engineering, then attaining a PhD in Chemical Engineering as well. He is an expert in chemical reaction, reactor and process engineering, as well as multi-scale modelling simulations. He is experienced in unit operation design, construction and optimisation, as well as ab initio modelling. Previously, he worked for 1 year at the University of Leoben, as well as for 0.5 year at the University of Delaware (the Catalysis Center for Energy Innovation). He is the author of >150 documents (peer-reviewed) (h-index: 22; Scopus). He is/was involved in 14 H2020 projects.