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Nanoscience and Technology: An International Journal
ESCI SJR: 0.228 SNIP: 0.484 CiteScore™: 0.37

ISSN Druckformat: 2572-4258
ISSN Online: 2572-4266

Nanoscience and Technology: An International Journal

Formerly Known as Nanomechanics Science and Technology: An International Journal

DOI: 10.1615/NanomechanicsSciTechnolIntJ.v1.i2.20
pages 127-149

ATOM-SCALE MODELING OF THE CHEMICAL COMPOSITION AND SURFACE MODIFICATION IMPACT ON THE STRUCTURAL, ENERGY, AND STRENGTH PROPERTIES OF NANOCOMPOSITES

Yuri G. Yanovsky
Institute of Applied Mechanics, Russian Academy of Sciences, 7 Leningradsky Ave., Moscow, 125040, Russia
E. A. Nikitina
Institute of Applied Mechanics, Russian Academy of Sciences, Moscow, 119991, Russia
Yulia N. Karnet
Institute of Applied Mechanics, Russian Academy of Sciences, 7 Leningradsky Ave., Moscow, 125040, Russian Federation

ABSTRAKT

The objects of the present study were nanocomposites consisting of a polymer matrix and a nanosized filler, as well as their structural, energy and strength characteristics. The aim of the study was to investigate the mechanical properties of the nanocomposites on the atom-scale level in the framework of quantum-chemical and quantum-mechanical methods. In carrying on this work, both individual components of nanocomposites and the boundary layers between the nanocomposite components were modeled and their microscopic structural and mechanical properties on mechanical deformation (tension) and friction were calculated, with the use of the approximation of the microscopic deformation coordinate and of the cluster approach. Calculations were carried out in a parallel regime. As a result of the study microscopic mechanisms determining the deformation and friction in nanocomposites have been proposed. It was shown in which way the structure and modification of the surface of the nanocomposite components affect their structure and deformation properties. A method of computer selection of the components of nanocomposites with improved strength characteristics has been suggested.