The project of Prof. Vladislav Blatov, the director of SCTMS, entered the list of winners of the Russian Foundation for Basic Research competition of the best scientific projects of interdisciplinary basic research in the topic “Metal-organic coordination polymers – components of functional materials of new generation”.The application № 18-29-04010 “Modeling, design, synthesis and study of sorption properties of porous coordination polymers and materials based on them” is awarded with annual funding for three years. Funding for the first year amounts to 3 million rubles.
The project is aimed at solving the main issue of modern materials science – accelerating the process and decreasing costs of search and design of novel advanced materials by means of modern methods of mathematical modeling and artificial-intelligence elements.
For prediction of novel coordination polymers possessing advanced sorption properties the approach based on self-assembly topological modeling of microporous frameworks from defined building units by predetermined topological motif will be employed. Stability of matters will be confirmed by the methods of modeling within the framework of density functional theory. Sorption properties will be predicted by means of molecular dynamics method and Grand-canonical ensemble Monte Carlo simulation. The database on sorption properties of coordination polymers containing experimentally determined and theoretically calculated sorption parameters will be developed. The correlations between structural characteristics and sorption parameters will be determined, and the database for large-scale screening of coordination polymers and search for optimal sorbents based on them will be created. Using intelligent database the search, computer design and laboratory synthesis of porous metal-organic coordination polymers of three classes having rod (chain) coordination groupings, torch-like complexes and zirconium-containing polyhedral clusters as building units will be performed. The project team also intends to study both sorption properties of initial coordination polymers and structural hybrid materials based on them with improved sorption and chromatographic characteristics. Except coordination polymers, silica and graphite materials will be used as components for composition sorbents.
For the first time ever, in the project implementation the combination of methods of mathematical modeling of physical properties of crystalline matters, big data analysis, topological design, methods of chemical synthesis and experimental research of sorption properties will be employed. The database on sorption properties of coordination polymers will enable to perform the world’s first large-scale screening of novel sorbents based on fundamental correlations “composition-structure-property”. Synthesized compounds and composite materials based on them will be meant for efficient sorptive separation and storage of light gases and liquids, in particular, natural gas, gasoline and combustion gases, for compositional analysis of industrial gas mixtures, for storage of gas fuels and toxic agents.
“The present project is the first one which will be implemented by SCTMS jointly with the colleagues from the Department of Physical Chemistry and Chromatography of Samara University, - Prof. Vladislav Blatov comments. - It continues a series of SCTMS projects aimed at developing the methods of theoretical prediction of properties of porous materials and practical validation of predictions. For the first time we will not only model novel materials but also perform their synthesis and research of their adsorptive properties. Our project proposal won in the competition of interdisciplinary projects held by Russian Foundation of Basic Research – all three experts emphasized in their reviews a complementary harmony of theoretical and experimental methods that must assure achieving the objectives we set. Such reviews are very important for us, as fundamental science must produce good practical results. We were always focused on that. Moreover, our aspiration for cooperation with experimental groups are finally fulfilled in Samara University”.