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Adsorption Mechanism Elucidation of Anionic Congo Red onto Modified Magnetic Nanoparticle Structures by Quantum Chemical and Molecular Dynamics

Research Abstract

Magnetite was chemically treated with an active 3-(trimethoxysilyl)-1-propanethiol, to prepare TMSPT-FCMNPs with controlled morphology, stability, and low spin-orbit quantum properties. It was characterized using hyphenated FESEM- AFM, FTIR, XRD, AAS for successful adsorption of anionic Congo red (CR) dye, from real wastewater samples with high recoveries at different conditions. The low spin gives rise to enhanced pseudo 2nd order kinetics so that capacities reached 228.78 (mg g− 1 ) under Freundlich isothermal conditions with spontaneous and enthalpy directed thermodynamics. QSDFT, DFT and NLDFT, proved that the average Cassie approximation contact angle for CR/TMSPT-FCMNP is about 96.228o , which agrees with the requirements for spin orbit QM and low spin calculations. HSE06 calculations showed that FCMNPs have a cubic nominal inverse spinel structure with bulk Fe3+ Tet(S = − 5 /2) configuration, and equal distribution of Fe2+ Oct(S = 2) and Fe3+ Oct(S = 5 /2). Spin reordering could be obtained so that Fe3+ Oct− Tet has d5 (t 5 2g − eg 0) low spin configuration, while the Fe2+ Oct has d6 (t 6 2g − eg 0) low spin configuration and Fe2+ Tet has d6 (t 4 2g − eg 2) high spin configuration at the optimized molar ratio (0.5) with MExperimental net = +3.97μB per formula unit is obtained. NBO studies augmented the CR/ TMSPT-FCMNPs system stability as described by the energy gaps between HOMO and LUMO orbitals. The 4 binding affinity components ΔGelectrostatic , ΔGvan der Waals , ΔGpolar , and ΔGSASA were typically -47.308, -2.765, 28.546, -7.17 kJ/mol.

Research Authors
G.M. Ibrahim, Saad Melhi Alshahrani, Eid Hamed Alosaimi, Wafa A. Alshahrani, B. El-Gammal , A. Fawzy, Nada Alqarni, Habib Elhouichet, Hosam M. Safaa
Research Date
Research Journal
Journal of Molecular Structure
Research Member
Research Pages
1-24
Research Publisher
Elsevier
Research Rank
2
Research Vol
1298
Research Year
2024

Experimental Exploration, RSM Modeling, and DFT/MD Simulations of the Anticorrosion Performance of Naturally Occurring Amygdalin and Raffinose for Aluminum in NaOH Solution

Research Abstract

This paper underlined how the naturally occurring amygdalin (Amy) and raffinose (Raf) can inhibit the corrosion of aluminum in 0.1 M sodium hydroxide utilizing various tools at fixed temperatures. The obtained outcomes designated that the rate of corrosion of Al was set to rise with the rising alkali. The evaluated greater values of inhibition efficiencies (%IEs) of Amy and Raf (reaching 89% and 92%, respectively, at doses of 500 ppm) indicated that such compounds were efficient inhibitors against aluminum corrosion. Such %IE values depended on the concentrations and the structures of the inhibitors. The examined compounds played as mixed-kind inhibitors with a trivial cathodic priority. At similar concentrations, the average %IE values of raffinose were discovered to be faintly greater than those of amygdalin. The %IE values were reduced with the rising temperature. The acquired high values of %IEs were understood to be a result of the effective adsorption of the molecules of the examined compounds on the aluminum surface and the construction of a defensive film, and this adsorption was in agreement with the Langmuir adsorption isotherm. The thermodynamic and kinetic parameters were evaluated and debated. The kinetics of inhibition by the tested compounds were also investigated. The mechanisms of Al corrosion and its inhibition were discussed. The results acquired from the three utilized tools with respect to the values of %IEs were set to be in a good agreement with each other, confirming the validity of the obtained results of the existing study. Computational studies for the interactions between Amy and Raf molecules at the Al (1 1 1) surface were found to be consistent with the experimental results. The quadratic model of response surface methodology (RSM) modeling was used to expertly evaluate the relationships between the input parameters and the expected response (output)

Research Authors
Arafat Toghan, Ahmed Fawzy, Abbas I. Alakhras, Nada Alqarni, Magdi E. A. Zaki, Moustafa M. S. Sanad, Ahmed A. Farag
Research Date
Research Journal
Coatings
Research Member
Research Pages
1-24
Research Publisher
MDPI
Research Rank
2
Research Vol
13
Research Year
2023

Electrochemical and Theoretical Examination of Some Imine Compounds as Corrosion Inhibitors for Carbon Steel in Oil Wells Formation Water

Research Abstract

The imine compounds (Z)-N-(2-(1-methyl-1H-pyrrol-2-yl)ethyl)-1-(thiophen-2-yl)ethan-1-imine (PSI) and (Z)-N-(2-(1-methyl-1H-pyrrol-2-yl)ethyl)-1-(pyridin-2-yl)ethan-1-imine (PPI) were effectively synthesized and described as corrosion inhibitors. The inhibition efficacy of PSI and PPI at carbon steel (CS) in formation water media was assessed using potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS) techniques, and quantum chemical calculations. PSI and PPI's inhibitory efficiency is related to the test's concentration. The maximum inhibitory efficiency was found in the presence of 1 × 10–3 M PSI and PPI, with 83 and 90 %, respectively. The two compounds are good mixed-type corrosion inhibitors, according to potentiodynamic polarization experiments. Both inhibitors' adsorption on CS surfaces followed the Langmuir adsorption isotherm, with both physisorption and chemisorption. Additionally, DFT studies and molecular dynamic (MD) simulation were used to explore the impact of PSI and PPI molecular on inhibition performance in formation water

Research Authors
Arafat Toghan, Ahmed Fawzy, Abbas I. Alakhras, Ahmed A. Farag
Research Date
Research File
4. IJES 2022.pdf (1.41 MB)
Research Journal
International Journal of Electrochemical Science
Research Member
Research Pages
1-18
Research Rank
3
Research Vol
17
Research Year
2022

Investigation of Expired Ticarcillin and Carbenicillin Drugs for Inhibition of Aluminum Corrosion in Hydrochloric Acid Solution

Research Abstract

Certain expired drugs could be used as proficient inhibitors for the corrosion of metals which have both economic and ecological profits. Thus, two selected expired drugs, namely, Ticarcillin and Carbenicillin were tested to inhibit the corrosion of aluminum in 1.0 M HCl solution. The techniques used in this paper were weight-loss (WL), potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS) and scanning electron microscopy (SEM). The results illuminated that the inhibition efficiencies (% IEs) of the examined expired drug were increased as the drugs’ concentrations increased, while reduced with rising the corrosive solution concentration and temperature. The acquired higher % IEs were declined on the basis of strong adsorption of the drugs’ molecules on the aluminum surface and developing protective layer(s) and such adsorption was obeyed Langmuir isotherm. Both thermodynamic and kinetic parameters were determined that confirmed that the nature of adsorption was physical. The kinetics of aluminum corrosion and its inhibition by the employed drugs were studied that confirm the acquired higher % IEs. The examined drugs were set to act as mixed-kind inhibitors with slight anodic predominance. Results obtained from all used techniques revealed that the % IE of Ticarcillin was found to faintly greater than that of Carbenicillin and such used tools were agreed with each others. Finally, the mechanisms of aluminum corrosion in HCl and its inhibition were explained.

Research Authors
Nada Alqarni, Belal El-Gammal, Ahmed Fawzy, Areej Al Bahir, Arafat Toghan
Research Date
Research File
3. IJES 2022.pdf (1.13 MB)
Research Journal
International Journal of Electrochemical Science
Research Member
Research Pages
1-24
Research Rank
3
Research Vol
17
Research Year
2022

Applicability of entomopathogenic fungi and essential oils against the fall armyworm Spodoptera frugiperda

Research Abstract

The fall armyworm, Spodoptera frugiperda (Lepidoptera: Noctuidae) is a key polyphagous pest because of the damage it causes to maize crops. The entomopathogenic fungi Metarhizium anisopliae AUMC2605 and Beauveria bassiana AUMC3563 were evaluated to manage S. frugiperda in the lab and field. Additionally, the toxicity of essential oils from Prunus amygdalus, Linum usitatissimum, Simmondsia chinensis, and Nigella sativa were detected against larvae S. frugiperda in the field. Using the drenches technique, the tested B. bassiana AUMC3563 and M. anisopliae AUMC2605 isolates were pathogenic to S. frugiperda and caused mortality ranging from 10.0 to 80.33%. The laboratory results indicated that B. bassiana AUMC3563 was more deadly than M. anisopliae AUMC2605. In the fifth instar larval stage S. frugiperda was not highly susceptible to the tested fungal isolates. However, the earlier instars larval of S. frugiperda were more susceptible to B. bassiana AUMC3563 and M. anisopliae AUMC2605. B. bassiana AUMC3563 caused the highest mortality of first, second, and third instar larvae at 5.6× 107 conidia ml−1 in the laboratory. The field trial results also indicated that the entomopathogenic fungus B. bassiana AUMC3563 was more effective than M. anisopliae AUMC2605. These results assert the potentiality of entomopathogenic fungi and natural products as effective tools in sustainable and integrated pest management.

Research Date
Research File
Research Image
Research Journal
International Journal of Tropical Insect Science
Research Pages
5
Research Publisher
Khalid Abdallah Hussein
Research Rank
َQ3
Research Vol
1742-7592
Research Website
International Journal of Tropical Insect Science
Research Year
2023

Search for invisible decays of the Higgs boson produced via vector boson fusion in proton-proton collisions at √s = 13 TeV

Research Authors
CMS collaboration
Research Date
Research Department
Research Journal
Physical Review D
Research Pages
092007
Research Publisher
American Physical Society
Research Vol
105
Research Website
https://journals.aps.org/prd/abstract/10.1103/PhysRevD.105.092007
Research Year
2022

Pathogenicity and other characteristics of the endophytic Beauveria bassiana strain

Research Abstract

Background Agriculture crops such as tomatoes and wheat are frequently targeted by insect pests which have a signifcant negative impact on the agricultural economies. The deployment of entomopathogenic fungi (EPF) for the control of the insect pests is an important alternative to synthetic insecticides. The EPF, Beauveria bassiana (Balsamo) Vuillemin, has been reported widely as a suitable biological control agent of many agricultural pests. Results In this study, B. bassiana SS-1 was isolated from local plant crops and its pathogenicity was assessed against the greater wax moth larvae Galleria mellonella (L.). The development of the pathogenic B. bassiana SS-1 on the insect was visualized using scanning electron microscopy (SEM). Results showed the ability of B. bassiana SS-1 to secrete extracellularly the important enzymes essential for insect cuticle penetration. B. bassiana SS1 recorded the maximum mean lipase (5.3 U/ml), protease (32.13 U/ml), and chitinase activities (2.95 U/ml). The endophytic pathogenic fungus B. bassiana SS-1 demonstrated pathogenicity against the fourth instar larvae of G. mellonella show‑ ing LC50 at 2.47× 102 conidia/ml and LC95 at 3.98× 105 conidia/ml. The SEM results showed physical contact with B. bassiana SS-1 hyphae on the surface of the G. mellonella larvae. Thus, the isolated EPF B. bassiana SS-1, even endo‑ phytic, could be a promising biocontrol agent to manage agricultural insect pests. Conclusion This study provided a comprehensive characterization of the pathogenicity of B. bassiana SS-1 with its microbiological characteristics. Future studies are needed to focus on the detection of highly virulent isolates against diferent insect pests and to assess their feld contribution as a favorable biological control agent.

Research Authors
Saad S. Mohamed El‑Maraghy1 , Mohamed A. A. Abdel‑Rahman2 , Shimaa Hassan Mohamed Hassan1 and Khalid A. Hussein1,3
Research Date
Research File
9EJBPC_0.pdf (1.49 MB)
Research Image
Research Journal
Egyptian Journal of Biological Pest Control
Research Pages
8
Research Publisher
khaled abdalla hussein abdalla
Research Rank
Q 1
Research Vol
33:79
Research Website
Egyptian Journal of Biological Pest Control
Research Year
2023

Search for Higgs Boson Pair Production in the Four b Quark Final State in Proton-Proton Collisions at √s = 13 TeV

Research Authors
CMS collaboration
Research Date
Research Department
Research Journal
Physical Review Letters
Research Pages
081802
Research Publisher
American Physical Society
Research Vol
129
Research Website
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.129.081802
Research Year
2022

Search for heavy resonances decaying to WW, WZ, or WH boson pairs in a final state consisting of a lepton and a large-radius jet in proton-proton collisions at √s = 13 TeV

Research Authors
CMS collaboration
Research Date
Research Department
Research Journal
Physical Review D
Research Pages
032008
Research Publisher
American Physical Society
Research Vol
105
Research Website
https://journals.aps.org/prd/abstract/10.1103/PhysRevD.105.032008
Research Year
2022

Fragmentation of jets containing a prompt J/ψ meson in PbPb and pp collisions at √sNN= 5.02 TeV

Research Authors
.The CMS Collaboration
Research Date
Research Department
Research Journal
Physics Letters B
Research Pages
136842
Research Publisher
North-Holland
Research Vol
825
Research Website
https://www.sciencedirect.com/science/article/pii/S0370269321007826
Research Year
2022
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