Molecular dynamics simulation of the interface between self-assembled monolayers on Au(111) surface and epoxy resin

A new method based on the molecular self-assembly monolayers (SAMs) on Au(111) surface was proposed for the carbon fiber surface modification, so the surface functional groups of the carbon fiber can be orderly controlled. In this paper, the interface structure between the self-assembled monolayers on Au(111) surface and epoxy resin was researched by molecular dynamics methods. The influence of the chain length and the end groups of the SAMs on the interfacial stability was discussed through the interface interaction energy. The simulation results were verified by experiments, which proved that the simulation method in this paper was advisable. The simulations indicates that: for HS(CH₂)_nOH, the interface interaction energy is the lowest when n is 11, and for HS(C₆H₄)X, the energy is the lowest when X is -COOH.