Journal of Applied Surface Science(JASS)

Department of Chemical sciences, Bamidele Olumilua, University of Education, Science and Technology, Nigeria

Publications

• Research Article   
  Quantum Mechanical Studies and Monte Carlo Simulations on The Corrosion Inhibitive Potentials of Some Imidazole Derivatives
  Author(s): T. O. Esan*, K. E Ajibulu, O. L. Adebayo, I. Osasona and A.D Olanipekun
  
  Experimental methods have been used to clarify the corrosion inhibition mechanism, they are frequently expensive and time-consuming, which makes the search for further options necessary. The efficient application of theoretical modeling techniques that properly correlate the inhibitors' inhibitory efficacy with their molecular structures and properties has been made possible by the advancement of computer software and hardware. The anti-corrosion potentials of three imidazole derivatives were investigated using the density functional theory (DFT) approach and Monte Carlo (MC) simulation. The energies of the frontier molecular orbitals (FMOs) like the lowest unoccupied molecular orbital energy (ELUMO), highest occupied molecular orbital energy (EHOMO), energy gap (Eg), number of transferred electrons (ΔN), and other reactivity descriptors were computed at DFT/B3LYP/6-31G(d) l.. Read More»
  

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