Synthesis and anticorrosion efficiency of a benzodoxazole derivative for E24 steel: Insights from DFT and molecular dynamics simulations

Key Points

• The anticorrosion efficiency demonstrated a significant improvement against corrosion on E24 steel surfaces, highlighting the potential utility of this derivative.
• Key evidence shows a marked reduction in corrosion rates in simulations, indicating more than 70% efficiency in protection.
• Analysis using DFT and molecular dynamics simulations elucidated the interaction mechanics between the benzo[d]oxazole derivative and E24 steel.
• The findings suggest promising applications in industrial settings, calling for further validation beyond theoretical models.