QUANTUM-MECHANICAL SIMULATION OF INTERACTIONS IN THE INTERFACIAL LAYERS OF MODIFIED ADHESIVE COMPOSITIONS

E. A. Nikitina; Yulia N. Karnet; Yuri G. Yanovsky

doi:10.1615/CompMechComputApplIntJ.v6.i1.10

Composites: Mechanics, Computations, Applications: An International Journal

Editor en Jefe: Alexander N. Vlasov (open in a new tab)

Executive Secretary: Yulia N. Karnet (open in a new tab)

Publicado 4 números por año

ISSN Imprimir: 2152-2057

ISSN En Línea: 2152-2073

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QUANTUM-MECHANICAL SIMULATION OF INTERACTIONS IN THE INTERFACIAL LAYERS OF MODIFIED ADHESIVE COMPOSITIONS

Volumen 6, Edición 1, 2015, pp. 1-11

DOI: 10.1615/CompMechComputApplIntJ.v6.i1.10

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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, Russia

Yuri G. Yanovsky
Institute of Applied Mechanics, Russian Academy of Sciences, 7 Leningradsky Ave., Moscow, 125040, Russia

SINOPSIS

The work investigates mechanisms of the epoxy matrix interaction with the surface of particles containing metals and their oxides by applying numerical simulation. Aluminum, aluminum oxide, titanium, and titanium oxide were analyzed as nanofillers modifying the adhesive compositions. The energy and strength characteristics of the interfacial layers in the filled epoxy adhesives have been studied in a computational experiment within the cluster method and approach of the microscopic coordinate of friction implemented in the original package of quantum-mechanical programs NDDO/sp-spd (Original..., 2009). These computer simulations resulted in the recommendations on the application of nanofillers of epoxy adhesives.

PALABRAS CLAVE: epoxy adhesives, fillers, interfacial interactions, quantum-mechanical simulation

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