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Another collaboration between the Institute of Informatics and Telecommunications and the Institute of Nanoscience and Nanotechnology (INN), this time on the for the Marie Sklodowska-Curie Actions Individual Fellowships programme  under the title SmartDeZIgn – Smart Design Tool of High Performing ZIF Membranes for Important CO2-Related Separations.

With CO2 emissions destroying the environment, cheap ways to separate the compound 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. The EU-funded SmartDeZIgn project provides a novel method for the design of zeolitic imidazolate frameworks (ZIFs) for CO2 selective membranes. Experts aim to develop a computational tool based on machine learning methods that will screen all the suitable metals and linkers in combination with the hundreds of available ZIF topologies.

From left to right: Dr Michael Kainourgiakis, Dr George Giannakopoulos, Dr Panagiotis Krokidas, Dr Theodore Steriotis, Dr Stelios Karozis

As one of the supervisors of the project, Dr Theodore Steriotis stated in regard to the expected impact of  this collaboration: “Molecular diffusion in pores is the basis of several high-end industrial and environmental processes including gas separations and catalysis. Nevertheless diffusion in microporous solids and MOFS in particular is extremely complex. By employing AI approaches, SmartDeZign sets the ground of novel methodologies for designing new, advanced materials with enhanced separation properties, which is important for a variety of applications.”

An interview with Dr Panagiotis Krokidas

Question by IIT Communications Team: Tell us a few words about the project/programme.

Answer by Dr Panagiotis Krokidas: Anthropogenic CO2 emissions are one of the most urgent climate issues of our age and the efficient separation of CO2 from related gas mixtures is considered as one of the biggest environmental challenges of 21st century. Unfortunately, today’s separation methods are intensively energy-consuming and hardly efficient. An alternative method is the separation with the use of membranes. SmartDeZIgn’s aim is to push the boundaries of today’s performance of membranes for CO2-related separations. There is this fascinating family of materials, called zeolitic-imidazolate frameworks (ZIFs), which can be tuned on the molecular level, towards tailoring their efficiency to separate different species. If properly developed, membranes with these materials could potentially achieve unprecedented separation performance. Unfortunately, modifying ZIFs with precision for a specific separation, is almost impossible, and their development at laboratory conditions is limited to trial-and-error efforts, which is an arduous and expensive approach. SmartDeZIgn takes advantage of the advancements in artificial intelligence (AI), and in conjunction with highly demanding molecular simulations, aims to the development of computational tools that can make possible the smart design of ZIF membranes.

Q: What are your expectations regarding the programme?

A: I feel that I am extremely lucky to collaborate with esteemed researchers, such as Dr. Steriotis of Membranes and Materials for Environmental Separations Laboratory (MESL) at INN, Dr. Kainourgiakis of Environmental Research Laboratory (EREL) at INRASTES and Dr. Giannakopoulos of Software and Knowledge Engineering Lab (SKEL) at IIT. This interdisciplinary collaboration creates the ideal environment for SmartDeZIgn’s ideas to come into fruition and exposes me to new methods that are highly valuable for my growth as a scientist. The gain of knowledge, the success of the project and the increase of my network, will help me develop those aspects that will bring me closer to professional maturity.

Q: What impact do you think your research could have on society?

A: There is dire need to address the CO2 emissions, and materials such as ZIFs can help towards meeting the goals set by IPCC and COP21. SmartDeZIgn could help us fill important scientific gaps on account of our efficiency to develop fast and efficiently materials for the next generation of separation methods.

Q: Would you suggest the programme to your peers?

A: I certainly suggest the programme to my peers! Getting your ideas on the paper and finally getting funded to achieving your goals is a highly rewarding feeling. Moreover, the programme offers the opportunity to a researcher to establish collaborations and expand their knowledge, which is invaluable for achieving maturity. So, yes, I definitely encourage postdoctoral researchers to apply for a Marie Sklodowska-Curie IF!

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