QUANTUM-MECHANICAL SIMULATION OF THE MECHANISMS UNDERLYING THE INTERACTION OF EPOXY MATRICES WITH REINFORCING NANOFILLER PARTICLES OF DIFFERENT ORIGIN

摘要

Within the framework of the quantum-mechanical (QM) approach, we have investigated the interaction of an epoxy matrix with the surface of particles of various reinforcing nanodimensional fillers [aluminum, alumina, schungite with its two major components (amorphous carbon and silicate), graphene, graphene oxide, fullerene, and carbon nanotubes (CNT)]. The energy and strength characteristics of the interphase layers of filled epoxy adhesives were calculated in computational experiments within the framework of the cluster method and of the approach of microscopic friction coordinate realized in an original package of quantum-mechanical NDDO/sp-spd programs. A computer-aided selection of modification of the components of epoxy compositions has been carried out for improving their mechanical and strength properties. Based on the conducted computer simulation, recommendations are given on the use and modification of optimal reinforcing fillers of epoxy binders.