Optimization, molecular dynamics and quantum parameters simulations of Zingiber officinale rhizome as a green...

This study combines experimental and theoretical approaches to investigate ginger root extract (GRE) as an eco-friendly corrosion inhibitor for mild steel in acidic environments at temperatures ranging from 303 to 333 K. Experimental techniques, including weight loss measurements, were used to assess the inhibiting performance and adsorption behavior of GRE, while GC-MS, FT-IR, and UV-visible spectrophotometric methods provided further characterization. Results indicated that the inhibition efficiency of GRE increased with higher concentrations and decreased with temperature, highlighting its potential to effectively prevent corrosion in H₂SO₄ medium. GC-MS analysis identified four major phenolic compounds-6-gingerol, 6-isoshogaol, zingerone, and vanillyl glycol-and two secondary metabolites, α-Farnesene and β-Bisabolene. Among these, 6-gingerol, the most active and abundant constituent, was selected for computational studies. Optimal corrosion inhibition of 81.3 % was achieved at 303 K with a GRE concentration of 10 g/L for 1 h. Thermodynamic activation parameters suggested a temperature-dependent process, and alignment with the Langmuir isotherm indicated a physical adsorption mechanism. Quantum chemical calculations for 6-gingerol revealed highest occupied molecular orbital energy (E_HOMO) and lowest unoccupied molecular orbital energy (E_LUMO) values of -6.286 eV and -0.366 eV, respectively, in its protonated state, and -8.338 eV and -0.247 eV, respectively, in its neutral state. Molecular simulations showed a binding affinity of -4.736 kJ/mol between 6-gingerol and the steel surface, supporting the experimental findings and underscoring the potential of GRE as an effective corrosion inhibitor.