A research scientist of the faculty of science and technology of the University of Nottingham Trent (UNT, UK) Dr. Matthew Addicoat arrived to Samara Center for Theoretical Materials Science to conduct the research under the project on prediction of properties of microporous framework materials. He will stay in Samara until September 15, 2018.
Dr. Addicoat’s visit contributes to the implementation of the joint research project of SCTMS and UNT “Theory and methods of combined topological and quantum-chemical prediction of mechanical properties’ anisotropy of microporous frameworks” funded by the Russian Foundation for Basic Research (RFBR) and the Royal Society of London.
“At present, - Eugeny Alexandrov, a leader of the RFBR grant project comments, - we set out to develop a database of structural building units (SU) of metal-organic coordination polymers and their ranking by deformability. Dr. Matthew Addicoat is arrived to Samara for joint development of the software for analysis of SU flexibility and for performance of corresponding computations”.
The scientists planned a tight agenda for eight-day visit. They intend to develop two databases – the database of topological and geometrical properties of microporous MOFs and covalent organic frameworks and the database of building groupings, synthons, cavities and channels for porous frameworks of metal-organic compounds and collect most advanced compounds from the databases. Using DFT methods and the methods of molecular mechanics the scientists will perform computations of mechanical properties of highly deformable frameworks and will implement the search for correlations between structural descriptors and anisotropy of mechanical properties of the corresponding frameworks.
“Samara scientists develop a unique software, - Dr. Addicoat says, - that enables to analyze structural characteristics of materials, the information on the materials is stored in vast databases with over 1 million records. We try to amend the software for search and design of known and novel structurally deformable frameworks. Despite the fact that the phenomenon of structural flexibility has been discovered for MOFs recently, it has a great importance for managing of stability and adsorption properties of such highly porous materials”.