Molecular dynamics study on the enhancement of phenolic resin properties by silica

Abstract This study represents the first systematic comparative analysis within a unified framework of three structurally complex derivatives: 2,6-dibromophenol, 4-amino-2-chlorophenol, and m-cresol. Molecular dynamics simulations were employed to investigate the adsorption behaviour of five phenol derivatives on silica surfaces. Results indicate that the adsorption strength order is: 4-amino-2-chlorophenol > hydroquinone > phenol > 2,6-dibromophenol > m-cresol. Adsorption was predominantly governed by electrostatic interactions (hydrogen bonding), with negligible contributions from van der Waals forces. This study elucidates the functional group regulation principles at the molecular level, providing theoretical foundations for optimising the interface design of silica/phenolic resin composites.