Molecular Modelling Approach for the prediction of anticorrosion properties of 1, 2, 4-triazole derivatives on Steel in Acidic Medium

Authors

  • A.U. Bello *, and Department of Chemistry, Faculty of physical Sciences, Ahmadu Bello University, Zaria, Nigeria
  • A. Uzairu
  • G.A, Shallangwa

DOI:

https://doi.org/10.48422/IMIST.PRSM/ajees-v5i3.15321

Keywords:

Molecular Modelling, Dynamic Simulation, DFT, Quantum Chemical studies

Abstract

Molecular Modelling Approach has been used for the prediction of anticorrosion properties of 1, 2, 4-triazole derivatives on Steel in Acidic Medium by the quantum Chemical calculation and molecular dynamics (MD) simulation method. Quantum chemical parameters such as the highest occupied molecular orbital (E-HOMO), the energy of the lowest unoccupied molecular orbital (E-LUMO), energy band gap (ΔE), Dipole Moment ,global electronic chemical potential (μ), chemical softness (σ), chemical hardness (η) and  electrophilicity (

Author Biography

A.U. Bello, *, and Department of Chemistry, Faculty of physical Sciences, Ahmadu Bello University, Zaria, Nigeria

Génie des procédés

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Published

29-09-2019

Issue

Vol. 5 No. 3 (2019)

Section

Articles