Abstract
•TGMDA was synthesized and characterized using NMR and FTIR spectral techniques.•Rheological properties were tested using an advanced rheometer.•Energies of the frontier orbitals are determined by the DFT B3LYP technique.•Nonlinear polarizability parameters were determined by the B3LYP/6-311+G(d,p) technique•MC and MD estimations showed that the response significantly affected contact with the metal surface.
In the current study, a tetra-functional aromatic epoxy pre-polymer namely, tetraglycidyl methylenedianiline (TGMDA) was synthesized and characterized using 1H NMR (Nuclear Magnetic Resonance) and FT-IR (Fourier Transform Infrared Spectroscopy) spectral techniques. The rheological properties were tested using an advanced rheometer in isopropyl alcohol. The effect of temperature and solution concentration on the viscosity of the aromatic pre-polymer epoxy solution was evaluated. The study of shear rheology was performed at different temperatures of solutions of the epoxy pre-polymer in isopropyl alcohol on solutions of mass concentration (%; 0.5, 1.0, 1.5, 2.5, and 5%) and temperatures (298–328 K). The energies of the frontier molecular orbitals, as calculated by B3LYP method with 6-311++G(d, p) and 6-311++G (3d, 3p) basis sets permit the prediction of the chemical reactivity and stability of the TGMDA molecule. The thermochemical estimations of the studied compounds were also calculated and discussed. The heat of formation and Gibbs's free energy of the reactants and products were determined and analyzed. The study, likewise, showed that the reactions are endothermic and spontaneous in the reverse direction at 298.15 K. Non-linear optics (NLO) study concluded the existence of the opposite relationship between the βtot and the HOMO-LUMO energy gap values (Egap). The anti-corrosive property of TGMDA for carbon steel (CS) corrosion in 1 M HCl solution was evaluated using several electrochemical and theoretical methods. The TGMDA showed highest efficiency of 96.5% at 10−3M concentration. Monte Carlo (MC) and Molecular Dynamics (MD) simulations showed that the response significantly affected the metal surface-inhibitor interaction, giving molecular proof to the geometry and the adsorption energy.