Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation study

Abdelmalek, Matine; Barhoumi, Ali; Byadi, Said; Idrissi, Mohammed El; Salah, Mohammed; Tounsi, Abdessamad; Ouardi, El Mokhtar El; Abdallaoui, Habib El Alaoui El; Zeroual, Abdellah

doi:10.1007/s00894-021-04955-2

Cited by 13 publications

(1 citation statement)

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“…Einh: the energy of the free inhibitor molecule. EAl+H2O: The energy of the aluminum surface and the H2O molecules together, the binding energy being equal to the negative value of the interaction energy [36][37][38]:…”

Section: Dynamics Molecular and Monte-carlo Simulationsmentioning

confidence: 99%

DFT , Monte Carlo and Molecular Dynamics modeling of the Carvacrol, Camphor and Linalool /Al(111) Interaction

Laihemdi,

Barhoumi,

Lizoul

et al. 2024

Turkish Computational and Theoretical Chemistry

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In this work, the interaction of three natural compounds: carvacrol (Inh-1), camphor (Inh-2), and linalool (Inh-3) on the Al(111) surface have been studied using DFT/B3LYP/6-31G(d,p), to understand adsorption behavior on the metal surface. The results obtained show a strong correlation between the inhibitory efficiency (IE%) of aluminum corrosion and the quantum chemical parameters of reactivity derived from DFT. In addition, the interactions between the three natural inhibitors and the aluminum surface were studied using Monte Carlo (MC) and molecular dynamics simulations, as a result, the three molecules have strong interactions with the metal surface and thus have excellent predictive power for inhibition against metal corrosion, the three corrosion inhibitors have higher inhibitory efficiency and can be used as inhibitors to minimize the corrosion rate of the metal, therefore, the efficiency of Inh-1 is more important than the efficiency of Inh-2 and Inh-3.

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Section: Dynamics Molecular and Monte-carlo Simulationsmentioning

confidence: 99%