The project of SCTMS “Hybrid topological-quantum-chemical methods for prediction of adsorption, catalytic, and sensor properties of microporous framework and low-dimensional materials” (2016-2018) was successfully completed and was highly appreciated by RSF experts. The application for the extension of the project for two years (2019-2020) was supported with maximum funding.
Our project is a step in the implementation of the international program "Genome of Materials", which provides the acceleration of the creation of new materials through the development of computer tools for predicting structure and properties of materials, as well as creating systems for information exchange between theorists and experimentalists and tools for data processing. As a result of fulfilling the project in 2016-2018 we have created tools (mathematical models, software and databases) for predicting structure and properties (in particular, mechanical and adsorption) of microporous compounds (metal-organic frameworks and zeolites). In addition, specific criteria were developed for the formation of two-dimensional materials from three-dimensional coordination polymers and experiments were carried out successfully on peeling two-dimensional coordination polymers. Methods for calculation of mechanical properties of microporous compounds, processes of sorption of organic molecules and a number of other works have been verified. The prototypes of knowledge databases were created, which made it possible to perform a purposeful design of such compounds.
In 2019-2020, we plan to expand the developed hybrid topological-quantum-chemical approach with new models, software, databases and knowledge databases and to use this approach to study and predict structure, mechanical and adsorption properties of other classes of microporous and low-dimensional materials.