Density Functional Theory Studies on New Possible Biobased Gemini Corrosion Inhibitors Derived from Fatty Hydrazide Derivatives.

Several new possible biobased corrosion inhibitors derived from fatty hydrazide derivatives were analyzed using quantum chemical calculations via the density functional theory method to investigate the chemical reactivity and inhibition efficiencies against corrosion in metal steel. The study confirmed that the fatty hydrazides showed significant inhibitive performances based on their electronic properties, revealing band gap energies of 5.20 to 7.

DFT Calculation and MD Simulation Studies on Gemini Surfactant Corrosion Inhibitor in Acetic Acid Media.

Gemini surfactant corrosion inhibitor (CI) is one type of CI mainly used in mitigating corrosion in the complex system of oil/gas production industries. Computer modeling methods such as density functional theory (DFT) calculation and molecular dynamic (MD) simulation are required to develop new CI molecules focusing on their application condition as a prediction or screening process before the physical empirical assessment. In this work, the adsorption inhibition efficiencies of two monomer surfactants (2B and H) and their respective Gemini structures with the addition of different spacers (alkyl, benzene, ester, ether, and ketone) are investigated using DFT calculation and MD simulation method in 3% sodium chloride (NaCl), and 1500 ppm acetic acid solutions.