The project by the Director of the SCTMS Professor Vladislav Blatov was among the winners of the Russian Science Foundation competition “Conducting Fundamental Scientific Research and Exploratory Scientific Research by Individual Research Groups”. The project will be implemented for three years with funding of 7 million rubles per year.4491 applications were submitted to the competition. Based on the results of the examination, 534 projects were supported.
Project 25-13-00076 “Multiscale modeling of the structure and properties of porous materials based on coordination polymers and artificial intelligence technologies” is aimed at developing the theoretical foundations for analyzing and modeling the structure of coordination polymers. The corresponding software and knowledge bases will be developed, including “composition-structure-property” correlations for the specified class of compounds. The release of a web application system for the intelligent design of new coordination polymers is planned. In addition, macroscopic porous materials with a periodic structure will be developed, including metamaterials with subsequent experimental verification of the developed mathematical models. The most promising of the predicted coordination polymers and periodic porous materials will be synthesized, their structure and properties will be proven experimentally.
The core of the scientific group includes Doctor of Chemical Sciences, Senior Researcher at the SCTMS Alexander Shevchenko, Senior Researcher at the SCTMS Artem Kabanov, and Doctor of Physical and Mathematical Sciences Alexander Krutov.
“Theoretical study of the structure of coordination polymers is our oldest topic,” comments Professor Vladislav Blatov, head of the scientific group, “we have been working on it for over 20 years. However, in this project, for the first time, we use modern methods of machine learning and artificial intelligence, which are just beginning to be implemented in materials science, to model new coordination polymers. Moreover, the knowledge we have gained about the structure of this class of substances will be used by us to model the so-called metamaterials, a modern class of materials with unique properties. Using the unique approach we developed earlier, we will be able to obtain macromodels of metamaterials similar in structure to the microstructures of coordination compounds. Samples of metamaterials will be obtained by 3D printing methods, and their properties will be studied experimentally. This is what the multiscale modeling declared in the project consists of."