Dr. Eugeny Alexandrov, a senior research scientist, a head of the Laboratory of New Crystal Materials’ Synthesis of Samara State Technical University (SamaraTech) won the grant of the Russian Science Foundation (RSF) under the program “Basic research in groups under the guidance of early-career scientists”.RSF released the results of the competition within the ambitious Presidential funding program for leading and young scientists. The youth research groups will be awarded with annual funding of 3-5 million rubles with the opportunity for extension of grant period for additional 1 or 2 years. Eugeny Alexandrov’s application № 18-73-10116 was supported in the section “Transition to advanced digital, intelligent production technologies, robotic systems, new materials and design methods, development of big data analysis systems, computer-aided instruction and artificial intelligence”.
The project of SCTMS “Methods of topological design of coordination polymers” is dedicated to elaboration of methods of heuristic computer-aided analysis of data on crystal structures, development of intelligent databases of materials’ properties and prediction of structure and properties of coordination polymers.
Eugeny Alexandrov told us about the methods that will be elaborated under the project and how they will contribute to design of polymers. For the first, the methods of analysis and prediction of composition, structure and properties of materials based on intelligent databases that enable to perform instant search of optimal decisions for practical applications among existing materials with unstudied properties and novel materials that may be explored within found correlations. For the second, DFT-based methods that enable to predict properties for a limited selection of materials with acceptable accuracy for reasonable amount of time. “The methods and the system of crystal big data processing system we intend to develop under the project, - Eugeny Alexandrov comments, - promote to a transition in chemistry of coordination polymers to advanced intelligent technologies of obtaining novel functional materials with targeted properties”.
The research team that will work on the project implementation comprises three PhD holders, a senior lecturer, two PhD students and two undergraduate students. Eugeny Alexandrov will provide overall coordination of the project and will work on development of databases - the database of coordination polymers dispersible to nanoparticles, nanorods, nanotubes, nanoflakes and the database of coordination polymers prone to structural transformation in a single crystal. He will also elaborate chemical and topological model of decomposition of polymer motifs, will determine topological interrelations and possible ways of structural transformations between isotype, isomeric and polymorphous forms of coordination polymers.
Andrey Golov will be engaged in development of multilevel topological model of self-assembling of polymer motifs and in prediction of opportunities for obtaining novel coordination polymers. Albina Gurskaya will compute and analyze electronic structures of coordination polymers, will develop the database of first-class conductors among coordination polymers and make the list of matters with potential electronic conductivity. Viktor Parfenov will perform synthesis and determine structures of newly synthesized crystals of coordination polymers with practically significant properties. Other participants of the research group will maintain databases with correlations between electronic characteristics, structural descriptors and electroconductive properties of coordination polymers and create the database of second-class conductors (protonic and cationic) among coordination polymers, make lists of substances with potential ionic conductivity, compute stabilities of possible novel coordination polymers and nanoobjects.
The action plan of the project include broad cooperation with a number of the world’s leading scientists. The research work on the search of practical applications of Bader's Quantum Theory of Atoms in Molecules (QTAIM) started in cooperation with Dr. Aleksandr Korlyukov at A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS) will be continued under the project by new examples. The research of the system 2-periodic(bulk)➝2D(nano) initiated with Prof. L. Carlucci and Prof. Davide M. Proserpio in the University of Milan (Italy) will be proceeded with experimental verification of predicted dispersability of the system 3-periodic(bulk)➝2D(nano),1D(nano),0D(nano). Jointly with Prof. Huadong Guo from Changchun Normal University (PR China) the project team will continue the research of structure formation of coordination polymers with polycarboxylate and imidazolate ligands.
“As the outcomes of our project we hope to obtain novel materials for Samara industry, - Eugeny Alexandrov adds. - Obtained samples of crystals will have a good chemical and mechanical stability and high availability; they will also be easily synthesized. Predicted properties will enable to use obtained materials for electrical, photoelectrical and optoelectronic applications. In particular, photoelectrical effect is used in solar elements for self-contained power supply of infrastructural facilities and production of autonomous devices (satellites, robots, vehicles). Optoelectronics is applied for display, storage, transfer and processing of information”. Application of optical signals allows increasing speed and security of information transfer and processing. Electrically conductive coordination polymers are significant for development and advancement of electronic devices, sensors, detectors, power cells, batteries and catalyzers”.
The project results aroused a great interest among industrial and scientific partners such as LLC BACS and the Institute of Innovative Development of Samara State Medical University.