QUANTUM CHEMICAL EVALUATION ON CORROSION INHIBTION PERFORMANCE OF BALANITIN-7 ON MILD STEEL IN 1M HYDROCHLORIC ACID SOLUTION

B. Usmana, ABUBAKAR SHEHU MOHAMMED, A. B. Umarb

Abstract


Inhibition corrosion mechanism and electronic interactions of Balanitin-7 on mild steel surface have been studied  using Quantum chemical calculation and Molecular Dynamic Simulation methods. The geometry optimization of the molecules was performed using DFT at Becke three Yarg and Parr with 6-311G++ basis set as B3LYP/6- 311G++(d,p) using Spartan 14. The electronegativity (X), ionization energy (I), and electron affinity (A) were calculated. The optimization of the structures of all components of the system, during the simulation process was carried out using powerful forced field, COMPASS (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies). The results of the quantum chemical claculation and the Molecular dynamic simulation indicates that the Balanitin-7 is a good corrosion inhibitor and has the potential to be adsorbed on the mild steel surface.


Keywords


Corrosion inhibition Balatinin -7, DFT, Molecular dynamic Simulations.

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ISSN: 2509-2065

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