Regulation and prediction of the dielectric constant and interfacial binding energy of surface modified hexagonal boron nitride/polyphenylene oxide@cyanate ester resin

Abstract Particulate‐filled materials with superior mechanical properties and wave permeability have received extensive research attention in the military industry. To elucidate the role of reinforcement in polymers, γ‐Aminopropyltriethoxysilane (APTES) is used to modify hexagonal boron nitride (h‐BN) nanoparticles, which are then filled into polyphenylene oxide@bisphenol A dicyanate ester composite, exhibiting a 1.46‐fold increase in flexural strength and a dielectric constant of 2.66 at 12 GHz. Finite element analysis is employed to design composite material models, successfully predicting the dielectric properties of composites at different frequencies and reinforcement filling levels. The change in the interface energy induced by the silane coupling agent is quantitatively calculated by molecular dynamics simulation, demonstrating that the modified nanoparticles are conducive to improving the flexural strength. Overall, the predicted dielectric and mechanical properties of composites can be utilized to screen for composites that possess excellent dielectric and mechanical properties, thereby greatly improving efficiency. Highlights A hexagonal boron nitride/polyphenylene oxide@cyanate ester is prepared. Finite element analysis is employed to predict the dielectric properties. The interface energy is calculated by molecular dynamics simulation. The resin has superior mechanical and dielectric properties.