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      • KCI등재

        Combined experimental and DFT-TDDFT characterization studies of crystalline mesoporous-assembled [ZrO2]NPs and [DPPP+Gly/ZrO2]C nanocomposite thin film

        Ahmed F. Al-Hossainy,Amal Y. Sediq,Safwat A. Mahmoud 대한금속·재료학회 2021 ELECTRONIC MATERIALS LETTERS Vol.17 No.2

        [(Z)-2-((1,3-bis(diphenyl phosphaneyl) propylidene) amino) acetic acid/Zirconium oxide nanoparticles] composites thin film[DPPP + Gly/ZrO2]C is synthesized by utilizing physical vapor deposition (PVD) with a speed rate of 2000 rpm/30 s. Theoptimization of the samples was performed using density functional theory (DFT) by DMol3 and Cambridge Serial TotalEnergy Package (CASTEP) program. The [DPPP + Gly/ZrO2]C nanocomposite thin film is examined by different techniquesincluding scanning electron microscope (SEM), X-ray diffraction (XRD), proton nuclear magnetic resonance (1HNMR),and Fourier transform infrared (FT-IR). The [DPPP + Gly/ZrO2]C nanocomposite thin film with the thickness (150 ± 5 nm)is fabricated at optimization conditions. The optical constants (refractive index, n() , extinction coefficient, k() , dielectricconstants ( 1() and 2() ) and optical conductivity ( 1() and 2() )) for [DPPP + Gly/ZrO2]C nanocomposite thin film arecomputed and compared by using experiment and CATSTEP methods. The optical properties of simulated FTIR, XRD,and CATSTEP of the considered fiber nanocomposites are in somewhat compatible with the experimental study. The nanonanocomposite thin films present a promising result to be a good candidate for optoelectronics and solar cell applications.

      • KCI등재

        Synthesis, Structural, Time-Dependent Density-Functional Theory, Thermal Annealing and Optical Properties for Doped Polymer Nanostructured Thin Films as Optoelectronic Devices

        Ahmed F. Al-Hossainy,Mohamed Sh. Zoromba 한국고분자학회 2021 폴리머 Vol.45 No.4

        The dependence of structural and optical characteristics on the thermal annealing of a doped poly(4-phenylenediamine-co-2-aminophenol) nanostructured thin film [P4D2AP]<SUP>TF</SUP> as a doped polymer conductor nanostructured thin film was studied. [P4D2AP]<SUP>TF</SUP> was fabricated as a thin film (100 ± 2 ㎚) using the spin coating method. Various characterization methods for [P4A2AP]<SUP>TF</SUP> like Fourier-transform infrared spectroscopy (FTIR), ultraviolet-visible spectroscopic (UV-Vis), thermogravimetric analysis (TGA), and optical characteristics have been studied. The resulted X-ray diffraction (XRD) and scanning electron microscope (SEM) data have been employed to study interface composites. Density functional theory (DFT) was used for optimization by atomic orbital DFT code (DMol³) and Cambridge serial total energy package (CASTEP). Spectroscopic and structural characteristics for the thin film have confirmed the chemical composition and XRD observations revealed the same crystal structure. The fabricated film was annealed in the air for 1h at 100 and 200 ℃. XRD examination of [P4D2AP]<SUP>TF</SUP> displayed that symmetry is an orthorhombic with a space group (Pmcn). The optical characteristics demonstrated that the thin film has a relatively high absorbance of 95%. The calculated energy gaps are 2.523 eV and 2.504 eV for DFT and experimental, respectively. In addition, the optoelectrical parameters of the film have been calculated for absorption index (k(λ)), refractive index (n(λ)), dielectric constant, and optical conductivity. CASTEP simulated values are consistent with the experimental values for optical parameters of [P4A2AP]<SUP>TF</SUP>. The findings of the structural and optical characteristics described the fabricated thin film can be utilized as a candidate material for optoelectronic devices and solar cells.

      • KCI등재

        Enhancement of heavy metals recovery from aqueous solutions by cementation on a rotating cylinder using a stationary wiper

        M.S. Ahmed,T.M. Zewail,E-S.Z. El-Ashtoukhy,H.A. Farag,I.H. El Azab,F.A. Albatati,A.F. Al-Hossainy,M.Sh. Zoromba,M.H. Abdel-Aziz 한국공업화학회 2021 Journal of Industrial and Engineering Chemistry Vol.97 No.-

        The goal of the present research is to study the impact of a stationary wiper almost touching a revolvingzinc solid cylinder on the rate of Cu+2 cementation. Initial Cu+2 ions concentration, speed of rotation, andthe effect of the presence and absence of a wiper were investigated. The degree of Cu+2 cementation wasstated in relation to the mass transfer coefficient which was valued under diverse circumstances. Thepresent study showed that the mass transfer coefficient accelerates as rotation speed and quantity of Cu+2increase. The presence of a wiper enhances the degree of Cu+2 cementation by an extent that varies from1.59 to 64% subject to the operational circumstances. The present mass transfer data have beeninterrelated by dimensionless equations. The importance of such relationships in the sizing and runningof rotating cylinders used for performing diffusion- restricted reactions is underlined.

      • KCI등재

        Synthesis, structural, TD-DFT, and optical characteristics of indole derivatives

        Almutlaq N.,Elshanawany Mahmoud M.,Sayed Mostafa,Younis Osama,Ahmed Mostafa,Wachtveitl Josef,Braun Markus,Tolba Mahmoud S.,Al-Hossainy Ahmed F.,Abozeed Amina A. 한국물리학회 2023 Current Applied Physics Vol.45 No.-

        New compounds of (E)-1-(3-chloro-1H-indol-2-yl)-N-(4-methoxyphenyl)methanimine [Indol-M] and (E)-1-(4- (((3-chloro-1H-indol-2-yl)methylene)amino)phenyl)ethan-1-one [Indol-A] were synthesized and subsequently converted to thin films via physical vapor deposition technique. Numerous characterization techniques were used including FTIR, nuclear magnetic resonance, X-ray diffraction, scanning electron microscope, and optical spectroscopy. Additionally, the optimization using TD-DFTD/Mol3 and Cambridge Serial Total Energy Bundle (TD-FDT/CASTEP) was performed. The XRD and FTIR spectra recorded experimentally were confirmed by TD-DFT calculations, proving their molecular structure. As determined by XRD, the crystallite size of [Indol-M]TF and [Indol-A]TF is 72.26 and 62.05 nm, respectively. SEM image depicts a one-dimensional morphological structure made up of tightly packed nanorods. The direct optical energy bandgaps computed using Tauc’s equation for the [Indol-M]TF and [Indol-A]TF are 4.49 eV and 3.31 eV, respectively. As predicted by CASTEP TD-DFT, the optical properties agree well with the experimental values. [Indol-M]TF and [Indol-A]TF present good candidates for optoelectronics and solar cell applications.

      • KCI등재

        Physical structure, TD-DFT computations, and optical properties of hybrid nanocomposite thin film as optoelectronic devices

        M.Sh. Zoromba,H.A. Maddah,M.H. Abdel-Aziz,Ahmed F. Al-Hossainy 한국공업화학회 2022 Journal of Industrial and Engineering Chemistry Vol.112 No.-

        HCl doped-copolymer of ortho phenylene diamine and meta phenylene diamine was prepared by usingoxidative polymerization method with ferric chloride as an oxidizing agent in the existence of sodiumdedocyl sulphate as a soft template. The microporous structure thin films of hybrid copolymer/ZrO2nanocomposite [copolymer/ZrO2]NC were fabricated using a physical vapor deposition (PVD) method. The effect of addition of zirconium oxide nanoparticles [ZrO2]NPs on the physical properties of the copolymerwas discussed in the light of crystallinity and optical properties. The average crystallite size of[ZrO2]NPs is around 40 nm. The copolymer showed an absorbance of 1.18 at the wavelength (k)374 nm, which increased to 1.26 at k = 440 nm after glycine addition, also increased to 1.53 at k = 486nm after [ZrO2]NPs loading. Also, the significant changes in the absorption index and indirect/direct bandgapof the copolymer have been detected. The materials Studio 7.0 program on TDDFT/DMol3 was used tooptimize the molecular structure and perform the frequency calculations for the crystal models and isolatedmolecules. The DFT-Gaussian09W-vibration values are quite similar to the experimental data eitherin the structure or in the optical properties. The improvements in optical properties were achieved andrevealed the possibility of using the hybrid nanocomposite films in the polymers solar cell application.

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