Corrosion Inhibition Properties of Lawsone Derivatives againts Mild Steel: A Theoretical Study

Authors

  • Saprizal Hadisaputra Chemistry Education Division, FKIP, University of Mataram. Jalan Majapahit 62, Mataram, 83125, Indonesia
  • Lalu Rudyat Telly Savalas Chemistry Education Division, FKIP, University of Mataram. Jalan Majapahit 62, Mataram, 83125, Indonesia

Keywords:

Lawsone, Substituents, DFT, MP2, Monte Carlo, Corrosion inhibitors

Abstract

Theoretical studies have been carried out using DFT, ab initio MP2 and Monte Carlo (MC) simulations of corrosion inhibitors from lawsone derivatives against carbon steel. The research focuses on studying the effect of substituent groups in the lawsone structure on the efficiency of corrosion inhibition in mild steel. Quantum chemical parameters of lawstone inhibitors in neutral and protonated conditions have been calculated. Fukui’s function analysis predicts that the active side of the inhibitor will be adsorbed on the mild steel surface. MC simulation is used to understand the adsorption patterns of lawsone compounds on metal surfaces. The organic inhibitor L-NH2 has better performance as a corrosion inhibitor for mild steel in neutral or protonated conditions.

Dimensions

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Published

2023-06-14

How to Cite

Corrosion Inhibition Properties of Lawsone Derivatives againts Mild Steel: A Theoretical Study. (2023). Journal of the Nigerian Society of Physical Sciences, 5(3), 1371. https://doi.org/10.46481/jnsps.2023.1371

Issue

Volume 5, Issue 3, August 2023

Section

Original Research
Copyright & Licensing

Copyright (c) 2023 Saprizal Hadisaputra, Lalu Rudyat Telly Savalas

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Corrosion Inhibition Properties of Lawsone Derivatives againts Mild Steel: A Theoretical Study. (2023). Journal of the Nigerian Society of Physical Sciences, 5(3), 1371. https://doi.org/10.46481/jnsps.2023.1371