5th Presentation |SmartDeZIgn: Towards the Design of Functional Materials with Separation Performance on-demand | Panagiotis Krokidas and George Giannakopoulos

5th Presentation |SmartDeZIgn: Towards the Design of Functional Materials with Separation Performance on-demand | Panagiotis Krokidas and George Giannakopoulos

NanoAI welcomes Panagiotis Krokidas and George Giannakopoulos who will present their collaborative work, titled “SmartDeZIgn: Towards the Design of Functional Materials with Separation Performance on-demand”.

As always, an open discussion will follow.

When? April 1st, 15:00 Greece
Where? https://meet.jit.si/nanoai-ncsr

Description: With CO2 emissions being an eminent threat of unprecedent global impact, cheap ways to separate it from related gas mixtures are regarded as one of the biggest environmental challenges of our century. One alternative to the current methods is membrane-based separations. However, with today’s available materials, membranes are trapped in an upper boundary permeability-selectivity performance, below the target values of industry related applications. Zeolitic-imidazolate frameworks (ZIFs) can lead to the development of membranes with high performance due to their functionalization that alters their separation performance. They haven’t achieved the status of game changer materials, though, due to limited knowledge of the structural modification-separation performance correlation. Although there are indications that replacement of the organic linker or the metal in ZIFs, affects considerably the diffusivity and separation of gases, no systematic investigation has been carried towards this direction.

SmartDeZIgn proposes a novel method for the design of ZIFs of unprecedented selectivity for CO2 urgent separations: H2/CO2, CO2/N2 and CO2/CH4. The design will be based on the substitution of the organic linker and/or the metal centers of ZIFs. I will develop a computational tool based on machine learning methods which will screen all the suitable metals/linkers in combination with the hundreds of available ZIF topologies. The algorithm’s goal will be to find the missing correlation between these replacements and their impact on the separation efficiency of ZIFs. To achieve this, and contrary to the current screening machine learning-based methods, which focus solely on “static” host-guest interactions (sorption), my algorithm will take into account also the diffusivity (the governing mechanism in membrane-based separations), by adopting realistic structural flexibility response. This will facilitate the design of the optimum material for the three separations.

Panagiotis Krokidas is a Physicist with an MSc and PhD degree in Materials Chemistry (Department of Materials Science, University of Patras & FORTH-ICEHT, Patras, Greece.) His research interests lie in the field of nanoporous solids for gas separations. His approaches cover a wide range of computational techniques, which are a combination of molecular level simulations and Artificial Intelligence models. Dr Krokidas has worked as a postdoc researcher in Sweden (Stockholm University) and in Qatar (Texas A&M University at Qatar). In 2020 he was awarded the Marie Sklodowska-Curie grant and since then he is working on his project, SmartDeZign, under the supervision of Dr. Theodore Steriotis (MESL), along with the co-supervision of Dr. Kainourgiakis (ERL, INRASTES) and Dr. Giannakopoulos (SKEL, IIT). He has 15 publications in peer reviewed journals.

George Giannakopoulos is an Artificial Intelligence (AI) researcher (Functional Scientific Personnel – B) at the SKEL lab of the Institute of Informatics and Telecommunications of NCSR “Demokritos”, as well as co-founder and CEO of SciFY, a not-for-profit AI organization bringing AI results to society. He has more than 15 years of AI-related experience on EU-funded, but also industrial projects. He brings more than 20 years of IT consulting and software engineering expertise in domains such as AI and Natural Language Processing, Machine learning, Bio-medical informatics, AI for Natural Sciences and Technology and others. He also contributes at a national policy-making level through the Sectorial Scientific Council on Data Policy and A.I. of the National Council for Research, Technology and Innovation since early 2021. He has contributed to the Greek National Strategy on AI, as well as to several national and international working groups on Data Policy, AI and Social Innovation. He also authored the first Greek book on AI that addresses non-expert and expert audiences alike, under the title “AI: a subtle demystification” in 2021 (Greek title: “Τεχνητή Νοημοσύνη: μια διακριτική απομυθοποίηση”).

Speaker links:

 Panagiotis Krokidas

George Giannakopoulos

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You can find more info on this upcoming talk as well as on our previous talks at http://nano-ai.iit.demokritos.gr/