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Journal of Nanoparticle Research
Erschienen in: Journal of Nanoparticle Research 10/2022

01.10.2022 | Research paper

Adsorption and inhibition mechanisms of chitosan derivatives on carbon steel surface: a combined DFT and MD study

verfasst von: Dan Meng, Qichang Fan, Xue Meng, Wei Liu, Zhanpeng Wang

Erschienen in: Journal of Nanoparticle Research | Ausgabe 10/2022

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Abstract 

Density functional theory (DFT) was employed in conjunction with molecular dynamics (MD) simulation to investigate the adsorption and inhibition mechanisms of two chitosan derivatives (i.e., vanillin-chitosan and 3NiSA-chitosan) on carbon steel (Fe) surface. Quantum chemical descriptors and MD simulation parameters were calculated and discussed. Our study shows that 3NiSA-chitosan has higher adsorption efficiency on carbon steel surface than vanillin-chitosan. Next, MD simulation was adopted again to evaluate the inhibition performance of 3NiSA-chitosan at multiple inhibitor concentrations. The adsorption configuration and inhibition performance were studied. The inhibitor molecules can form different adsorption configurations on Fe surface by physical and chemical adsorption: near-flat, partial chemisorption, and physisorption. Concentration plays a key role in the formation of adsorption film. Further analyses demonstrated that the inhibition mechanism can be explained to a certain extent by the following two parameters: change in solvent concentration near Fe surface, and diffusion property of the constrained water molecules in the inhibitor film.
Vorheriger Artikel Conductive network structure of MWCNTs-incorporated cobalt-zinc ferrite nanocomposite for enhanced electromagnetic shielding applications
Nächster Artikel Effect of real food matrix on the behavior and toxicity of TiO2 nanoparticles

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Metadaten
Titel
Adsorption and inhibition mechanisms of chitosan derivatives on carbon steel surface: a combined DFT and MD study
verfasst von
Dan Meng
Qichang Fan
Xue Meng
Wei Liu
Zhanpeng Wang
Publikationsdatum
01.10.2022
Verlag
Springer Netherlands
Erschienen in
Journal of Nanoparticle Research / Ausgabe 10/2022
Print ISSN: 1388-0764
Elektronische ISSN: 1572-896X
DOI
https://doi.org/10.1007/s11051-022-05581-6

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