Theoretical, Monte Carlo Simulations and QSAR Studies on Some Triazole Derivatives as Corrosion Inhibitors for Mild Steel in 1 M HCl

Abstract

A possible equation between experimental inhibition efficiencies (IE exp ) of corrosion inhibitors and some quantum parameters was sought for some tiazole derivatives in 1 M HCl. Highest occupied molecular energy level (E HOMO ), lowest unoccupied molecular energy level (E LUMO ), dipole moment (μ), adsorption energy (E ads ), energy gap ΔE, surface area (SA) of molecule, Log of the partition coefficient (AlogP) were correlated to corrosion inhibition efficiency. The results showed that a good agreement was found between IE exp and calculated inhibition efficiencies (IE calc ) where the correlation coefficients (R 2 and R) between IE exp and IE calc were ranged from 0.857 to 0.967 and 0.926 and 0.974, respectively.

Hexagonal Boron Nitride/Polyaniline Nanocomposites for Anticorrosive Waterborne Epoxy Coatings

“…Many studies have shown that incorporating corrosion inhibitors, , efficient accelerators, and nanofillers , into the epoxy resins could effectively improve the protective properties of the epoxy coatings. Two-dimensional (2D) materials, such as graphene oxide, − graphitic carbon nitride, hydroxyapatite nanosheets, molybdenum disulfide, MXenes, − and hexagonal boron nitride (h-BN), − have a lot of advantages and have shown wide applications.…”

Comparison of inhibition performance of thiadiazole derivatives containing sulfhydryl groups: Experimental and theoretical calculations

“…As previously mentioned, the corrosion inhibition efficiency IE was described by the coverage θ of MTD, and the Langmuir adsorption characteristics of MTD were obtained. Therefore, the adsorption isotherm equation of MTD was written as 42 $$$$\begin{equation}\theta = \frac{{\left( {M{{\Psi}} + N} \right)c}}{{1 + \left( {M{{\Psi}} + N} \right){\rm{c}}}}\end{equation}$$$$…”

Fluorine‐phosphate copolymerization waterborne acrylic resin coating with enhanced anticorrosive performance

“…At present, metals and their alloys are still the most important structural materials, with applications in various fields all over the world 1–5 . Metals and alloys have been used for aerospace, transportation, automotive, aviation, construction, electromechanical, and daily necessities 6–10 . However, their corrosion will bring great losses to the national economy 11 and lifetime of infrastructures such as bridges and storing tanks 12 .…”

“…During the curing process of resin, C‐F functional groups migrate to the surface and enrich on the outermost surface of the film, which reduces the surface energy of the outer surface, effectively prevents water molecules from infiltrating into the film, and greatly improves the hydrophobicity, corrosion resistance and weather resistance of the resin. In addition, the phosphoric hydroxyl group in the phosphate monomer has a strong chelating effect with the outer surface of the metal 10,48 . Incorporating it into the resin can effectively improve the adhesion of the coating to the metal substrate.…”

“…[1][2][3][4][5] Metals and alloys have been used for aerospace, transportation, automotive, aviation, construction, electromechanical, and daily necessities. [6][7][8][9][10] However, their corrosion will bring great losses to the national economy 11 and lifetime of infrastructures such as bridges and storing tanks. 12 According to the characteristics of the corrosion process, metal corrosion can be divided into electrochemical, chemical and biological corrosion.…”