The adsorption modeling of bisphenol A derivatives on the surface of carbon materials

Abstract

A carbon nanotube and a graphene surface with bisphenol A derivatives have been simulated in the DFT framework using periodic boundary conditions. Such compounds are components of epoxy diane resins, which are important composite materials for aircraft structures. The simulation results allow one to state that the use of the specialized exchange-correlation functional Berland and Hyldgaard developed to account for weak Van der Waals interactions is preferable to DFT-D2 method. We observed that the energy of complexes formation depends on the orientation of the functional groups of diglycidyl ether of bisphenol A and determines by whether the surface of the carbon material is flat, like graphene, or curved, like nanotubes. It was found that the strongest binding is observed for nanotubes with a diameter of 1 nm, for which the energy of complex formation is 65 % lower than for the complex of diglycidyl ether of bisphenol A on graphene with the same orientation of functional groups relative to the surface. On the curved outer surface of the nanotubes, the ester derivatives form a greater variety of non-covalent interactions in accordance with the QTAIM analysis of electron density and the energy of complexes formation is lower.

Electron delocalization in defect-containing graphene and its influence on tetrel bond formation

“…This energy of −15 kcal mol −1 agrees with the results of solid-state computations. 22 The interaction energy of defect-free graphene with DGEBA ranges from −10 to −29 kcal mol −1 23 depending on the orientation of DGEBA molecule.…”