Quantum chemical calculations, molecular dynamics simulation and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 1: Mono-azo dye derivatives
The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, (PBTA), (TBTA), (PAA) and (PBA) molecules on the corrosion of aluminum were investigated by quantum chemical calculations and by molecular dynamics simulations.
The inhibition of mild steel corrosion in 1 M HCl by four 5-arylpyrimido-[4,5-b]-quinoline-diones has been investigated using weight loss, electrochemical, surface, and quantum chemical calculations and molecular dynamics simulation methods.
Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation