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FSBEI HPE MSTU Moscow State University of Technology
Registration certificate № FS77-31574 from 4th of April 2008
Issued by Federal Service for Media Law Compliance and Cultural Heritage

1, Vadkovsky per., Moscow, 127055

Tel.: (499) 972-95-30, e-mail: vestnik@stankin.ru

ISSN 2072-3172

№4(31), 2014. TECHNOLOGIES AND EQUIPMENT FOR MACHINE-BUILDING INDUSTRY

M.A. Volosova, A.B. Nadykto, V.B. Oshurko

Molecular design of new materials: The development of new materials with unique properties for industrial applications in the Joint Research Center for Advanced Materials of MSTU «STANKIN»

The structural organization of new materials with unique properties and competitive advantages of contemporary methods and technologies of the molecular design widely used in the field of advanced materials have been reviewed. The contribution of the contemporary quantum. and molecular. based methods, which have become a cornerstone of the material science over the last decades, to a tremendous progress of the advanced materials industry achieved in 21th century has been discussed. It has been pointed out that the immediate implementation of methods and technologies of molecular design is needed to make a breakthrough in the development of the advanced materials industry in the Russian Federation. Current efforts of the MSTU «STANKIN» in the incorporation of the methods and technologies of the molecular design into the University research and development strategy and further steps towards the implementation of knowledge-based technologies of advanced material design in the MSTU «STANKIN» have been discussed in some detail. 

 

 

Keywords: molecular design of advanced materials, advanced materials with unique properties, high-performance computing, quantum-chemical methods, ab initio, Density Functional Theory, composite high-accuracy methods, molecular mechnamics (MM), molecular dynamics (MD), hybrid QM/MM and QM/MM/MD methods..

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