Appraisal of synthetic cationic Gemini surfactants as highly efficient inhibitors for carbon steel in the acidization of oil and gas wells: an experimental and computational approach.

New cationic Gemini surfactant (CGS) molecules were synthesized and investigated as anticorrosive materials for carbon steel (CS) in 1 M HCl solution by chemical, electrochemical and theoretical studies such as DFT and MDS approaches. The anticorrosion efficacy increased with the increase in the CGS concentration. It reached 95.66% at 5 × 10 M of the CGS molecule using PDP measurements. PDP studies confirm that the CGS molecule acts as a mixed inhibitor. The EIS outcomes were explained by an equivalent circuit in which a constant phase element (CPE) rather than a double-layer capacitance ( ) was exploited to donate a more precise fit of the experimental outcomes. The CGS molecule follows the Langmuir isotherm as it is chemically adsorbed onto the surface of CS. To explore the kinetic and adsorption mechanisms, the thermodynamic characteristics of the activation and adsorption processes were assessed under the impact of temperature. Frontier molecular orbitals (FMOs) were achieved by the density functional theory (DFT) method. The study of interatomic interactions at the [CS (Fe(110))]/CGS level was discussed using molecular dynamics (MD) simulation.