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Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
The effect of current density on the structures and photoluminescence of n-type porous silicon
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Porous silicon (PS) layers were formed on n-type silicon (Si) wafers using Photo- electrochemical Etching technique (PEC) was used to produce porous silicon for n-type with orientation of (111). The effects of current density were investigated at: (10, 20, 30, 40, and50) mA/cm2 with etching time: 10min. X-ray diffraction studies showed distinct variations between the fresh silicon surface and the synthesized porous silicon. The maximum crystal size of Porous Silicon is (33.9nm) and minimum is (2.6nm) The Atomic force microscopy (AFM) analysis and Field Emission Scanning Electron Microscope (FESEM) were used to study the morphology of porous silicon layer. AFM results showed that root mean square (RMS) of roughness and the grain size of p

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Modeling the Effect of Particle Packing Density for Sintering
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Abstract<p>This research studies the effect of particle packing density on sintering TiO<sub>2</sub> microstructure. Sintering experiment was conducted on compacts involving of monodisperse spherical TiO2 particles. The experimental results are modeled using L<sup>2</sup>-Regression technique in studing the effect of two theoretical values of 55% and 69% of initial packing densities. The mathematical simulation shows that the lower values of density compacts sintered fast to theoretical density and this reflects that particle packing density improved densification rate because of the competing influence of grain growth at higher values of densities.</p>
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Publication Date
Thu May 30 2024
Journal Name
Iraqi Journal Of Science
An Evolutionary Algorithm for Improving the Quantity and Quality of the Detected Complexes from Protein Interaction Networks
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One of the recent significant but challenging research studies in computational biology and bioinformatics is to unveil protein complexes from protein-protein interaction networks (PPINs). However, the development of a reliable algorithm to detect more complexes with high quality is still ongoing in many studies. The main contribution of this paper is to improve the effectiveness of the well-known modularity density ( ) model when used as a single objective optimization function in the framework of the canonical evolutionary algorithm (EA). To this end, the design of the EA is modified with a gene ontology-based mutation operator, where the aim is to make a positive collaboration between the modularity density model and the proposed

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Publication Date
Thu Jan 01 2015
Journal Name
Journal Of Chemical And Pharmaceutical Research
Studies on the interaction and effect of Mn(II), Fe(II), Co(II), Ni(II),Cu(II), Zn(II) and Cd(II) mixed- ligand complexes of cephalexin mono hydrate and furan-2-carboxylic acid to different DNA sources
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To evaluate the Interaction of Mn(II), Fe(II), Co(II), Ni(II),Cu(II), Zn(II) And Cd(II) Mixed- Ligand Complexes of cephalexin mono hydrate (antibiotics) And Furan-2-Carboxylic Acid To The Different DNA Sources. All the metal complexes were observed to cleave the DNA. A difference in the bands of complexes .The cleavage efficiency of the complexes compared with that of the control is due to their efficient DNA-binding ability and the other factors like solubility and bond length between the metal and ligand may also increase the DNA-binding ability. The ligands (Cephalexin mono hydrate (antibiotics) and Furan-2- Carboxylic acid and there newly synthesized metal complexes shows good antimicrobial activities and Binding DNA , thus, can be used

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Publication Date
Wed Jan 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Study the synergistic Effect between Nanoparticles and Spiramycin on Immunological Response Against Toxoplasmosis
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Abstract<p>This investigation was carried out to estimate the antiparasitic potential of silver and Chitosan nanoparticles loaded with spiramycin against toxoplasmosis infected. After mice injected intraperitoneal in a dose 10<sup>3</sup>viable tachyzoites for acute infection; then treated with spiramycin, chitosan nanoparticles and silver nanoparticles as a single or combined therapy given for seven days. Peritoneal fluid examination revealed a significant decrease in the number of<italic>T. gondii</italic>tachyzoites in all treated infected mice compared with infected non-treated. The combined therapy presented better results than the single one. The best effect was observed in a group of </p> ... Show More
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Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
Study the correlation between Sunspot Number and Solar Flux during Solar Cycle 24.
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Abstract

     In this research, a study of the behavior and correlation between sunspot number (SSN) and solar flux (F10.7) have been suggested. The annual time of the years (2008-2017) of solar cycle 24 has been adopted to make the investigation in order to get the mutual correlation between (SSN) and (F10.7). The test results of the annual correlation between SSN & F10.7 is simple and can be represented by a linear regression equation. The results of the conducted study showed that there was a good fit between SSN and F10.7 values that have been generated using the suggested mutual correlation equation and the observed data.

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Publication Date
Thu Jan 20 2022
Journal Name
Baghdad Science Journal
Investigation of the Nuclear Structure of Some Ni and Zn Isotopes with Skyrme-Hartree-Fock Interaction
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Publication Date
Sat Dec 28 2019
Journal Name
International Journal Of Environmental Research And Public Health
Predominant Mechanisms in the Treatment of Wastewater Due to Interaction of Benzaldehyde and Iron Slag Byproduct
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Iron slag is a byproduct generated in huge quantities from recycled remnants of iron and steel factories; therefore, the possibility of using this waste in the removal of benzaldehyde from contaminated water offers an excellent topic in sustainability field. Results reveal that the removal efficiency was equal to 85% for the interaction of slag and water contaminated with benzaldehyde at the best operational conditions of 0.3 g/100 mL, 6, 180 min, and 250 rpm for the sorbent dosage, initial pH, agitation time, and speed, respectively with 300 mg/L initial concentration. The maximum uptake capacity of iron slag was 118.25 mg/g which was calculated by the Langmuir model. Physical sorption may be the major mechanism for the removal of

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Investigation of the Nuclear Structure of Some Ni and Zn Isotopes with Skyrme-Hartree-Fock Interaction
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The inelastic C2 form factors and the charge density distribution (CDD) for 58,60,62Ni and 64,66,68Zn nuclei has been investigated by employing the Skyrme-Hartree-Fock method with (Sk35-Skzs*) parametrization. The inelastic C2 form factor is calculated by using the shape of Tassie and Bohr-Mottelson models with appropriate proton and neutron effective charges to account for the core-polarization effects contribution. The comparison of the predicted theoretical values was conducted with the available measured data for C2 and CDD form factors and showed very good agreement.

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Publication Date
Sun Jun 12 2011
Journal Name
Baghdad Science Journal
Calculating the density of electronic charge for hydrogen atom and ions like atom
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The radial wave function R(r) and the radial distribution function P(r) as a function of (r), for the Hydrogen atom was calculated for several atomic state (1s,2s,2p,3s,3p,3d) The results were compared with Hydrogen like atom(He+,Li+2,Be+3).

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