Molecular Dynamics Study of the Influence of Specific Interactions on the Structure and Properties of the Interphase

Abstract

AbstractSince the interphase plays an important role in the strength and durability of a bondline, it is essential to develop a fundamental understanding of the interphasal region in order to predict and control its structure and properties. Therefore, a key aspect to consider it's the influence of specific chemical interactions on the evolution of the structure of the interphase. Surface analysis techniques have been very effective in studying this problem. However, such experimental approaches do not yet have the specificity and resolution to obtain the atomic densities as a function of distance from the surface. In this work we employ molecular dynamics calculations to study adsorption of both monomers and polymer networks. The density profiles, molecular structure, and mobility of epoxy, amine, and polymer networks on the surfaces of graphite and alumina have been examined. We have considered the influence of changes in surface chemistry on the interfacial structure of the adsorbed species. For all systems investigated the presence of a surface resulted in pronounced ordering of atomic species in the near surface region. Specific chemical interactions such as hydrogen bonding further enhance this tendency and leads to near-surface structure which is markedly different from the bulk.