Molecular simulations, Membranes, ZIFs, Machine Learning


Panagiotis Krokidas is a Physicist with an MSc and PhD degree in Materials Chemistry (Department of Materials Science, University of Patras, 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 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.


Hillman, F., Hamid, M.R.A., Krokidas, P., Moncho, S., Brothers, E.N., Economou, I.G. and Jeong, H.-K., Delayed Linker Addition (DLA) Synthesis for Hybrid SOD ZIFs with Unsubstituted Imidazolate Linkers for Propylene/Propane and n-Butane/i-Butane Separations Angewandte Chemie - International Edition, Volume 60, Pages: 10103-10111, 2021 [doi]

Mohamed, A.M.O., Krokidas, P. and Economou, I.G., Encapsulation of [bmim+][Tf2N-] in different ZIF-8 metal analogues and evaluation of their CO2selectivity over CH4and N2using molecular simulation Molecular Systems Design and Engineering, Volume 5, Pages: 1230-1238, 2020 [doi]

Krokidas, P., Moncho, S., Brothers, E.N. and Economou, I.G., Defining New Limits in Gas Separations Using Modified ZIF Systems ACS Applied Materials and Interfaces, Volume 12, Pages: 20536-20547, 2020 [doi]

Cheung, O., Bacsik, Z., Fil, N., Krokidas, P., Wardecki, D. and Hedin, N., Selective Adsorption of CO2on Zeolites NaK-ZK-4 with Si/Al of 1.8-2.8 ACS Omega, Volume 5, Pages: 25371-25380, 2020 [doi]

Mohamed, A.M.O., Moncho, S., Krokidas, P., Kakosimos, K., Brothers, E.N. and Economou, I.G., Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture* Molecular Physics, Volume 117, Pages: 3791-3805, 2019 [doi]

Mohamed, A., Krokidas, P. and Economou, I.G., CO2 selective metal organic framework ZIF-8 modified through ionic liquid encapsulation: A computational study Journal of Computational Science, Volume 27, Pages: 183-191, 2018 [doi]

Krokidas, P., Moncho, S., Brothers, E.N., Castier, M. and Economou, I.G., Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: A computational study Physical Chemistry Chemical Physics, Volume 20, Pages: 4879-4892, 2018 [doi]

Krokidas, P., Moncho, S., Brothers, E.N., Castier, M., Jeong, H.-K. and Economou, I.G., On the Efficient Separation of Gas Mixtures with the Mixed-Linker Zeolitic-Imidazolate Framework-7-8 ACS Applied Materials and Interfaces, Volume 10, Pages: 39631-39644, 2018 [doi]

Krokidas, P., Castier, M. and Economou, I.G., Computational Study of ZIF-8 and ZIF-67 Performance for Separation of Gas Mixtures Journal of Physical Chemistry C, Volume 121, Pages: 17999-18011, 2017 [doi]

Economou, I.G., Krokidas, P., Michalis, V.K., Moultos, O.A., Tsimpanogiannis, I.N. and Vergadou, N., The role of molecular thermodynamics in developing industrial processes and novel products that meet the needs for a sustainable future Pages: 635-660, 2017 [doi]

Krokidas, P., Castier, M., Moncho, S., Sredojevic, D.N., Brothers, E.N., Kwon, H.T., Jeong, H.-K., Lee, J.S. and Economou, I.G., ZIF-67 Framework: A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations Journal of Physical Chemistry C, Volume 120, Pages: 8116-8124, 2016 [doi]

Kwon, H.T., Krokidas, P., Castier, M., Economou, I.G., Escriva, S.M., Sredojevic, D., Brothers, E. and Jeong, H.-K., Heteroepitaxially-grown zeolitic imidazolate framework membranes with unprecedented propylene/propane separation performance Volume 2, Pages: 1003-1004, 2015 [doi]

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