In silico investigations of alginate biopolymer on the Fe (110), Cu (111), Al (111) and Sn (001) surfaces in acidic media: Quantum chemical and molecular mechanic calculations

Herein, the inhibition behavior of alginate biopolymer with different chain length (fragments) on corrosion of Fe (110), Cu (111), Al (111) and Sn (001) surfaces in acidic medium was investigated using quantum chemical calculations and molecular mechanic methods. Based on HSAB's theory, local a...

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Bibliographic Details
Published in:Journal of molecular liquids 2020-08, Vol.312, p.113479, Article 113479
Main Authors: Oukhrib, Rachid, El Ibrahimi, Brahim, Abou Oualid, Hicham, Abdellaoui, Youness, El Issami, Souad, Bazzi, Lahcen, Hilali, Mustapha, Bourzi, Hassan
Format: Article
Language:English
Subjects:
Alginate
Corrosion inhibitor
DFT
Metal
Molecular dynamics
Monte Carlo
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Summary:Herein, the inhibition behavior of alginate biopolymer with different chain length (fragments) on corrosion of Fe (110), Cu (111), Al (111) and Sn (001) surfaces in acidic medium was investigated using quantum chemical calculations and molecular mechanic methods. Based on HSAB's theory, local and global reactivity indicators of different alginate fragments were calculated using DFT/B3LYP/3-21G method. Molecular mechanic simulations were employed to describe quantitatively and qualitatively the adsorption behavior of the bio-inhibitor on the metal surfaces. As a result, the chain length of alginate and metal nature were considerably affected magnitude and trend of alginate/metal interactions. Gradually as the chain length of the alginate molecule was increased, the binding energy increased. On the other hand, it found that the binding of alginate onto metal surfaces followed this order: Sn (001) 
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2020.113479