Quantum Chemical Model Calculations of Adhesion and Dissociation between Epoxy Resin and Si-Containing Molecules.

ABSTRACT: There is no doubt that when solid surfaces are modified, the functional groups and atoms directly bonded to solid atoms play a major role in adsorption interactions with molecules or resins. In this study, the adhesion and dissociation between epoxy resin and molecules containing Si atoms were analyzed. The analysis, conducted in contact with the solid surface of silicon, utilized quantum chemical calculations based on a molecular model. We compared some Si-containing molecular models to test quantum chemical calculations that contribute to the study of adhesion and dissociation between epoxy resins and solid surfaces somehow other than simple potential energy curve calculations. The AFIR (artificial force induced reaction) method, implemented in the GRRM (global reaction route mapping) pr

SUBMITTER: Xue H 

PROVIDER: S-EPMC11547936 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature