Theoretical study of 1,2,4‐triazole derivatives as acid inhibitors for heat exchanger tubing material

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Abstract The research provides a comprehensive theoretical assessment of the anticorrosion behavior of newly synthesized triazole derivatives on a Cu‐Ni (70‐30) alloy in an acidic medium using density functional theory (DFT) and molecular dynamics (MD) simulation techniques. DFT calculations indicated a decrease in EHOMO values, particularly T3 (−5.778) > T (−5.728) > T1 (−5.586) > T2 (−5.513), as well as an energy gap between which ranges from 2.183–3.273 eV, suggesting notable capacity for electron transfer and acceptance. The AlogP values where between 1.477 and 4.007 which highlights the inhibitors' hydrophobic nature, and their abilities to disperse water and corrodents from alloy surface. Electrostatic potential and Mulliken population analyses revealed adsorption sites and the extent to which various atoms participate in electrophilic and nucleophilic interactions with the alloy, facilitating the adsorption of these inhibitors. Adsorption energy computation from MD simulations gave a decreasing (Eads) as follows: T1 (−244.97 kJ/mol) > T (−174.93 kJ/mol) > T3 (−147.95 kJ/mol) > T2 (−140.58 kJ/mol), indicating spontaneity of the adsorption process. The flat orientation of the inhibitor molecules and the radial distribution function (RDF) results imply robust molecular interactions leading to chemosorption, which is further confirmed by bond lengths, which were predominantly < Å. The study explains the possible adsorption processes and interactions between the Cu–Ni alloy and some triazole molecules.