Effect of Hemp Fiber Addition on Mechanical Properties of Acrylic Resin: Coupled Experimental and Theoretical Study

Bolayır, Giray; Soygun, Koray; Avşar, Melek Kılıç; Boztuğ, Ali; Katin, Konstantin P.

doi:10.1007/s12221-022-4121-4

Cited by 2 publications

(1 citation statement)

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“…CDFT includes many simple formulae to compute the quantum chemical descriptors and well-known electronic structure rules based on these descriptors. In CDFT, the following mathematical relations for chemical potential (µ), electronegativity (χ), hardness (η) and softness (σ) are presented [8,9].…”

Section: Computational Details and Equationsmentioning

confidence: 99%

A Density Functional Theory (DFT) based Analysis on the Inhibition Performances of Some Triazole Derivatives for Iron Corrosion

Karakuş,

Kaya

2023

Cumhuriyet Science Journal

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Iron is one of the widely used metals in industry. For that reason, the prevention of the corrosion of such metals via new designed inhibitor systems is among the interest of corrosion scientists. In the present paper, we investigated the corrosion inhibition performance of 2-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (A), 4-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy) benzaldehyde (B), 4-((4-nitrophenoxy) methyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole (C), 4-methyl-7-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl) methoxy)-2H-chromen-2-one (D) against iron corrosion. For the mentioned inhibitor systems, important reactivity descriptors like frontier orbital energies, chemical potential, electronegativity, hardness, softness, polarizability, dipole moment, back-donation energy, electrophilicity, electroaccepting power and electrodonating power were calculated and discussed. Calculations were repeated using various methods and basis sets in different phases. The chemical reactivities of the inhibitors were predicted in the light of well-known electronic structure rules like Maximum Hardness and Minimum Polarizability Principles. The obtained data showed that the best corrosion inhibitor among them is molecule D while the most stable molecule is molecule C. The theoretical data support the experimental observations.

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Section: Computational Details and Equationsmentioning

confidence: 99%