RT Journal Article ID 7f9e94f5703d1ae1 A1 Yanovsky, Yuri G. A1 Nikitina, E. A. A1 Karnet, Yulia N. T1 ATOM-SCALE MODELING OF THE CHEMICAL COMPOSITION AND SURFACE MODIFICATION IMPACT ON THE STRUCTURAL, ENERGY, AND STRENGTH PROPERTIES OF NANOCOMPOSITES JF Nanoscience and Technology: An International Journal JO NST YR 2010 FD 2010-09-09 VO 1 IS 2 SP 127 OP 149 K1 quantum-chemical and quantum-mechanical modeling K1 mechanical chemistry K1 nanocomposites K1 carbon nanotubes K1 stress-strain state K1 molecular friction K1 interface K1 surface modification K1 strength characteristics AB 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. PB Begell House LK https://www.dl.begellhouse.com/journals/11e12455066dab5d,50ec74e02879d5bb,7f9e94f5703d1ae1.html