eprintid: 17139
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/71/39
datestamp: 2023-12-19 03:23:35
lastmod: 2023-12-19 03:23:35
status_changed: 2023-12-19 03:07:32
type: article
metadata_visibility: show
creators_name: Mazlan, N.
creators_name: Jumbri, K.
creators_name: Azlan Kassim, M.
creators_name: Abdul Wahab, R.
creators_name: Basyaruddin Abdul Rahman, M.
title: Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (1 1 0) in acidic media
ispublished: pub
keywords: Chlorine compounds; Corrosion inhibitors; Cost effectiveness; Density functional theory; Energy gap; Losses; Metals; Molecular dynamics; Pipeline corrosion; Pipelines; Thermodynamic stability, Acidic media; Adsorption energies; Adsorption mechanism; Bio-based; Density-functional-theory; Fatty hydrazide; Inhibition efficiency; Metal pipelines; Metal surfaces; Simulation studies, Adsorption
note: cited By 16
abstract: Corrosion of metal pipelines is a huge industrial concern, with potential environmental pollution and economic loss. The implementation of a cost-effective technology in using waste palm oil as biobased corrosion inhibitors (CIs) has risen. However, the inhibition mechanism of CIs remains unclear due to the lack of comprehensive review and a small number of existing experimental data. Density functional theory (DFT) and molecular dynamics (MD) simulation provided significant insights into the adsorption mechanism. The influence of fatty hydrazide derivatives as effective CIs on ferrous (1 1 0) metal surface in 1.0 M HCl medium at a temperature ranging from 298 to 383 K was studied. DFT predicted inhibition efficacies of these CIs based on electronic/molecular properties and reactivity induced through the band gap energy between the HOMO and LUMO in the range of 7.290 to 7.480 eV. Results from MD simulation showed that the inhibition efficiency increased at low concentration of CIs (0.04 M) and increasing temperature, which was suggestive of chemical adsorption mechanism with the adsorption energy from �200 to �400 kJ/mol. The result further suggested that thermal stability of CIs at high temperature increased due to adsorption energy of CI-metal interaction from heat supplied. All the findings were consistent with the experimental data reported earlier. Understanding the adsorption mechanism of fatty hydrazide derivatives on the metal surface could be used as a basis for future development of specific biobased CIs for cost-effective corrosion control technology. © 2021 Elsevier B.V.
date: 2022
publisher: Elsevier B.V.
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85121646159&doi=10.1016%2fj.molliq.2021.118321&partnerID=40&md5=f53366a2ca346558c77570cca2f2c15e
id_number: 10.1016/j.molliq.2021.118321
full_text_status: none
publication: Journal of Molecular Liquids
volume: 347
refereed: TRUE
issn: 01677322
citation:   Mazlan, N. and Jumbri, K. and Azlan Kassim, M. and Abdul Wahab, R. and Basyaruddin Abdul Rahman, M.  (2022) Density functional theory and molecular dynamics simulation studies of bio-based fatty hydrazide-corrosion inhibitors on Fe (1 1 0) in acidic media.  Journal of Molecular Liquids, 347.   ISSN 01677322