Assessment of the inhibitive performance of pyrimidine derivative for P110 steel in simulated formation water: Establishing the inhibition mechanism at an experimental and theoretical level

Abstract

BackgroundA huge expenditures of revenue is utilized for minimizing the loss caused by corrosion process. Formation water is the prime aggressive solution used during petroleum drilling operation at high temperature and in literature limited anti-corrosive compounds are available that could inhibit tubular steel corrosion in formation water. For this reason, many scientists are working for developing effective and affordable corrosion inhibitors. MethodsThis study focused on the environmentally friendly synthesis of pyrimidine derivatives (IPY) utilizing water as the solvent and its application as a new corrosion inhibitor for P110 steel in simulated formation water (FW) at high temperature (358 K). The techniques used for screening corrosion mitigation are weight loss, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP). Furthermore, surface analysis comprises studies using X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), Scanning Kelvin Probe (SKP), scanning electron microscopy (SEM) and Energy dispersive X-ray (EDX). The sulfate-reducing bacteria (SRB) protein and IPY interactions were investigated using molecular docking approach. The Density functional theory (DFT) and Molecular dynamics simulation (MD) calculation further supports the experimental findings. Significant findingsThe experimental findings reveal that IPY prevents the corrosion of P110 steel with the inhibition value of 95.2 % at 358 K temperature. IPY can more dominantly control anodic corrosion processes, as demonstrated by electrochemical tests. IPY molecular adsorption is controlled by the Freundlich isotherm, which also involves chemical process. An inhibiting film of IPY is formed onto the steel surface, as supported by morphological images of surface characterization. Molecular docking supports the strong interaction between the IPY and SRB proteins. The DFT and MD simulation results gave further molecular and atomic level insight on mechanism of interaction between the inhibitor and the steel surface.