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Composites: Mechanics, Computations, Applications: An International Journal
ESCI SJR: 0.193 SNIP: 0.497 CiteScore™: 0.39

ISSN Druckformat: 2152-2057
ISSN Online: 2152-2073

Composites: Mechanics, Computations, Applications: An International Journal

DOI: 10.1615/CompMechComputApplIntJ.v6.i1.10
pages 1-11

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

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

ABSTRAKT

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.