Eugeny Alexandrov, a senior research scientist of SCTMS won a grant of the Russian Foundation for Basic Research (RFBR) and the Royal Society of London. He will work on development of computer design instruments of new microporous materials in cooperation with Dr. Matthew Addicoat (Nottingham Trent University, UK).
The project “Theory and methods of combined topological and quantum-chemical prediction of mechanical properties’ anisotropy of microporous frameworks” joined the ranks of 13 best projects according to the evaluation made by the Russian and the British experts independently. Eighty-one projects were submitted within the call of proposals.
Under the project Dr. Eugeny Alexandrov and Dr. Matthew Addicoat intend to develop combined topological approaches to modeling of mechanical properties of microporous compounds by the example of metal-organic and covalent organic frameworks. Practical application of microporous materials is very extensive because of their specific structure, high deformability and other valuable properties. Here is an incomplete list of application examples of mechanical properties of microporous frameworks: various types of filtration including recognition and extraction of complex mixture components; control of selective recovery of toxicants and pollutants; adsorption, including control of dissolution kinetics of adsorbed medications; efficient storage of gaseous substances (fuel in particular); absorption of heat, mechanical energy and electromagnetic radiation.
“We are going to develop the software for searching correlations between chemical composition, structural and mechanical properties of frameworks and include found correlations into the database” – Eugeny Alexandrov comments. – On the basis of correlations found and the program AuToGraFS developed by British colleagues we will work out unique instruments for computer design of new microporous materials”.
“The grant is a significant achievement for SCTMS, - Prof. Vladislav Blatov asserts. – We won an international grant for the first time and our research work will be co-financed by the foreign foundation. Besides, it is the first victory of our young colleague in the grants competition for senior scientists held in a sharp competition – only every sixth application was supported. I am sure that intended research outcomes will give a significant impulse to design development. Consolidating SCTMS and the British experience, we pursue to work out a brand new constructor of microporous metal-organic frameworks, which will be of high demand by experimental laboratories. The joint project will promote scientific cooperation between SCTMS and Nottingham Trent University”.