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Topological approaches to design of new materials

Name
Vladislav
Surname
Blatov
Scientific organization
Samara National Research University
Academic degree
Doctor of Chemistry
Position
Director of Samara Center for Theoretical Materials Science (SCTMS)
Scientific discipline
Chemistry & Chemical technologies
Topic
Topological approaches to design of new materials
Abstract
We present new concepts, descriptors, methods, software, and databases, which we have developed for the topological analysis and design of new substances and materials. We consider our development of hybrid methods for designing structure of substances and materials. These methods include fast screening of topological knowledge bases for a qualitative or semi-quantitative prediction and subsequent precise estimation of physical properties of the substance by mathematical modeling (DFT or molecular dynamics).
Keywords
materials science; topological methods; knowledge databases; design; DFT; hybrid methods
Summary

Topological approaches to design of new materials

 

Vladislav A. Blatov

 

Samara Center for Theoretical Materials Science (SCTMS), Samara National Research University, Ac. Pavlov St 1, Samara 443011, Russia

 

Analysis of topological properties of crystal structures becomes more and more widespread; we can state that a new branch of science, topological crystal chemistry, has been formed. Here we present new concepts, descriptors, methods, software, and databases, which we have developed for the topological analysis and design of new substances and materials.

We have created knowledge databases containing correlations ‘chemical composition - local topology of complex groups - overall topology of coordination polymer’. Such databases help one to predict the connectivity of structural units (complexing atoms, ligands, clusters and polynuclear complex groups), the resulting topology of the polymeric motifs, and the probability of formation of the corresponding architectures.

We discuss examples of application of the topological approaches to the analysis of molecular packing, modeling of microporous frameworks, prediction of ionic conductivity in inorganic ionic substances, nanocluster modeling of intermetallic compounds.

We consider our development of hybrid methods for designing structure of substances and materials. These methods include fast screening of topological knowledge bases for a qualitative or semi-quantitative prediction and subsequent precise estimation of physical properties of the substance by mathematical modeling (DFT or molecular dynamics). As a result, the number of models to be considered in the simulation sharply reduces, and design of new compounds significantly accelerates.