Chemistry
Abdullahi Muhammad Ayuba; Thomas Aondofa Nyijime; Safiyya Abubakar Minjibir; Fater Iorhuna
Abstract
Quantum functions were used to assess a theoretical investigation on mild steel's resistance to corrosion. To determine the stable geometry of the investigated compounds, TPE and PME, local density function B3LYP was optimized and simulated using DFT under restricted spin polarization DNP basis. The ...
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Quantum functions were used to assess a theoretical investigation on mild steel's resistance to corrosion. To determine the stable geometry of the investigated compounds, TPE and PME, local density function B3LYP was optimized and simulated using DFT under restricted spin polarization DNP basis. The molecules' local and global reactivity, including their electronegativity (χ), dipole moment (μ), energy gap (ΔE), global hardness (η), global electrophilicity index (ω), energy of back donation (∆Eb-d), fraction of electron transfer (ΔN), and the (ω+) and (ω-) electron accepting and donating powers between the molecule and the iron, were all studied. The inhibition process was assumed to be a chemisorption interaction between the surface and the molecule based on the number of adsorption sites and the binding energy obtained from the process. This is because the molecules contain hetero-atoms, such as oxygen and methylene (-CH2-) functional groups. For PME and flourine for TPE, which serve as the focal point for the selectivity of electron donation and acceptance between the metal and the TPE and PME moieties.
Chemistry
Fater Iorhuna; Muhammad Abdullahi Ayuba; Aondofa Thomas Nyijime; Musa Sani; Hamisu Abdulmumini; John Oluwafemi Oyeyode
Abstract
Metals, such as Iron, zinc, zluminium, and copper are vital in various industries and construction. However, these metals are susceptible to corrosion upon exposure to corrosive elements. Metals used at homes and part of our car bodies under goes corrosion at a little contact of the corrosion factors. ...
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Metals, such as Iron, zinc, zluminium, and copper are vital in various industries and construction. However, these metals are susceptible to corrosion upon exposure to corrosive elements. Metals used at homes and part of our car bodies under goes corrosion at a little contact of the corrosion factors. In this research, a coumarin derivative was theoretically studied using quantum parameters such as Electronegativity (χ), Global hardness (η), Electron donating power(ω-), Electron accepting power (ω+), Global softness (σ), Global hardness (η), and fraction of electron transfer (ΔN) couple with the simulation process to ascertain and compare the corrosion inhibition of metals such Zn, Al, Cu, and Fe. Based on the results, low magnitude of ELUMO combined with the high magnitude of EHOMO reveals that Coumarin-6-ol, 3,4-dihydro-4,4-dimethyl-7-nitro- (CML) molecule was reactive by serving as a donor, hence confirming the predicted inhibition of the simulated parameters. The electronegativity atoms have a significant effect on the corrosion inhibition efficiency of CML inhibitor molecule, and the atom with a negative charge depicts the potential of a HOMO center. The binding energy of the inhibitor (CML) on the metals were in order of CML-Fe (111)> CML-Cu (110)> CML-Al (110)> CML-Zn (110) for -90.768834kcal/mol, -48.643544 kcal/mol, -45.734485 kcal/mol, and -26.909952 kcal/mol, respectively. According to the results, CML inhibitor molecule shows high significant corrosion protection properties and is shown to be highly effective on CML-Fe (111) compare to the other metals studied. All CML-metal contact in the study depicts a physical adsorption based on the values of binding and obtained adsorption energy.
Engineering
Fater Iorhuna; Abdullahi Muhammad Ayuba; Thomas Aondofa Nyijime; Hussein Muhammmedjamiu
Abstract
In this study, the substance was theoretically examined using computational techniques to provide more analysis on the cytarabine inhibition on the aluminum surface. Through DFT and molecular dynamic simulations, the quantum chemical approach was used to study the parameters. Al (110) surface was chosen ...
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In this study, the substance was theoretically examined using computational techniques to provide more analysis on the cytarabine inhibition on the aluminum surface. Through DFT and molecular dynamic simulations, the quantum chemical approach was used to study the parameters. Al (110) surface was chosen because of the atoms' close proximity and density on the surface. The local and global reactivity, as well as the Fukui function, were computed to determine the molecule's reactivity. The mechanism of cytarabine is assumed to display physiosorption with aluminum surface based on the predicted adsorption and binding energies (-52.476 and 52.476 Kcal/mol) and the negative value of the EHOMO which is -5.133eV. In conclusion, the molecule is described as an efficient aluminum inhibitor having just a mild inhibition on the studied aluminium surface.
