Prediction of Adsorption and Separation Properties of Metal-Organic Frameworks: A Decade of Advancements from Molecular Simulations to Machine Learning Approaches
Mikhail Suyetin, The Johannes Gutenberg University Mainz, Germany
Thursday, 2 July 2026, 12.00 PM
MATGAS - Sala d'Actes and ONLINE (Register here)
Abstract
Metal-Organic Frameworks (MOFs) are crystalline porous materials, which are promising for many applications, particularly for gas sorption and separation.
In this talk, I will share my personal experience in the application of different computational approaches for predicting adsorption and separation properties of MOFs.
Classical molecular dynamics and Grand Canonical Monte Carlo approaches are irreplaceable tools for revealing valuable insights into gas sorption and separation properties of experimentally obtained MOFs.
Further, simulation work guides the rational design of new MOFs with enhanced properties, including MOFs for gas adsorption and separation.
The high-throughput computational screening of large databases of MOFs (for example, the CoRE MOF database) is used to find MOFs with desired properties and uncover hidden structure-property relationships. Machine Learning approaches are employed for the accurate prediction of adsorption properties.
Short bio
Dr. Mikhail Suyetin is a researcher at the Johannes Gutenberg University of Mainz, Germany. He got PhD in Computational Chemistry from the Russian Academy of Sciences (2007). He has over 18 years of international research experience in different institutions: the University of Nottingham (UK), KAUST (Saudi Arabia), the Helmholtz Association (Germany), and the University of Manchester (UK) — his work focused on computational chemistry, molecular simulations, and the design of metal-organic frameworks (MOFs) for gas storage, separation, and energy applications.
Dr. Suyetin has authored 42 peer-reviewed publications, including work in Nature Materials, Nature Communications, and the Journal of the American Chemical Society. He holds 3 patents and has delivered 32 invited and keynote lectures worldwide. He has secured competitive research funding including a Marie Curie Individual Fellowship and a DFG grant totalling over €430,000, and actively reviews for leading journals including JACS, Energy & Environmental Science, Chemical Science, etc.
Hosted by Horacio V. Guzmán, from the MST group (Materials for Health Research Line)
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