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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Conjugated Polymer (MEH-PPV:MWCNTs) Organic Nanocomposite for Photodetector Application
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Fabrication of a photodetector consists of the conjugated polymer "MEH-PPV"- poly (2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenlenevinylene) and MEH-PPV:MWCNT nanocomposite thin film. The volume ratio investigated was 0.75:0.25. MEH-PPV was dissolved in chloroform solvent and doped with MWCNTs. The spin coating method was used to achieve a facile and low cost photodetector. The absorption spectrum decreases by adding the CNTs. The PL spectrum detected recombination curve results by doping the polymer with CNTs, and AFM measurement showed an increase of roughness average from (0.168 to 2.43nm) of "MEH-PPV" and "MEH-PPV:CNTs", respectively. The doping ratio 0.25, which has a higher photoresponsivity, was evaluated at 1.70 A/W and 2.14 A/W of th

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Publication Date
Sun Mar 01 2020
Journal Name
Iraqi Journal Of Physics
Study the performance of pentacene based organic field effect transistor by using monolayer, bilayer and trilayer with different gate insulators
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In this paper, Pentacene based-organic field effect transistors (OFETs) by using different layers (monolayer, bilayer and trilayer) for three different gate insulators (ZrO2, PVA and CYEPL) were studied its current–voltage (I-V) characteristics by using the gradual-channel approximation model. The device exhibits a typical output curve of a field-effect transistor (FET). Source-drain voltage (Vds) was also investigated to study the effects of gate dielectric on electrical performance for OFET. The effect of capacitance semiconductor in performance OFETs was considered. The values of current and transconductance which calculated using MATLAB simulation. It exhibited a value of current increase with increasing source-drain voltage.

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Publication Date
Sun Mar 01 2020
Journal Name
Iraqi Journal Of Physics
Study the performance of pentacene based organic field effect transistor by using monolayer, bilayer and trilayer with different gate insulators
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In this paper, Pentacene based-organic field effect transistors (OFETs) by using different layers (monolayer, bilayer and trilayer) for three different gate insulators (ZrO2, PVA and CYEPL) were studied its current–voltage (I-V) characteristics by using the gradual-channel approximation model. The device exhibits a typical output curve of a field-effect transistor (FET). Source-drain voltage (Vds) was also investigated to study the effects of gate dielectric on electrical performance for OFET. The effect of capacitancesemiconductor in performance OFETs was considered. The values of current and transconductance which calculated using MATLAB simulation. It exhibited a value of current increase with increasing source-drain voltage.

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Publication Date
Mon Aug 23 2021
Journal Name
Reviews In Chemical Engineering
Molybdenum nitrides from structures to industrial applications
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Owing to their remarkable characteristics, refractory molybdenum nitride (MoN x )-based compounds have been deployed in a wide range of strategic industrial applications. This review reports the electronic and structural properties that render MoN x materials as potent catalytic surfaces for numerous chemical reactions and surveys the syntheses, procedures, and catalytic applications in pertinent industries such as the petroleum industry. In particular, hydrogenation, hydrodesulfurization, and hydrodeoxygenation are essential processes in the refinement of oil segments and their conversions into commodity fuels and platform chemicals. N-vacant sites over a catalyst’s surface are a significant driver of diverse chemical phenomena. Studies

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Publication Date
Wed Mar 01 2023
Journal Name
Baghdad Science Journal
Topological Structures on Vertex Set of Digraphs
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Relation on a set is a simple mathematical model to which many real-life data can be connected. A binary relation  on a set  can always be represented by a digraph. Topology on a set  can be generated by binary relations on the set . In this direction, the study will consider different classical categories of topological spaces whose topology is defined by the binary relations adjacency and reachability on the vertex set of a directed graph. This paper analyses some properties of these topologies and studies the properties of closure and interior of the vertex set of subgraphs of a digraph. Further, some applications of topology generated by digraphs in the study of biological systems are cited.

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Publication Date
Mon Aug 23 2021
Journal Name
Reviews In Chemical Engineering
Molybdenum nitrides from structures to industrial applications
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Owing to their remarkable characteristics, refractory molybdenum nitride (MoNx)-based compounds have been deployed in a wide range of strategic industrial applications. This review reports the electronic and structural properties that render MoNx materials as potent catalytic surfaces for numerous chemical reactions and surveys the syntheses, procedures, and catalytic applications in pertinent industries such as the petroleum industry. In particular, hydrogenation, hydrodesulfurization, and hydrodeoxygenation are essential processes in the refinement of oil segments and their conversions into commodity fuels and platform chemicals. N-vacant sites over a catalyst’s surface are a significant driver of diverse chemical phenomena. Studies on

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Publication Date
Sun Mar 01 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Determination of Some Volatile Organic Compounds in the water produced at Al-Ahdab oilfield in the Governorate of Wasit, Iraq using Headspace SPE-GC-FID
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The study was conducted over the period of Oct 2018 to Apr 2019 and is aimed for the detection and estimation of four hazardous Volatile Organic Compounds VOC (benzene, toluene, ethylbenzene, and xylene) so-called (BTEX) in samples collected from the produced water in the Al-Ahdab oil field in Iraq also to track their availability in the important natural water sources around the field. These compounds pose a risk to human health as well as environment. To avoid the laborious and tiresome conventional extraction methods, water samples were collected and concentrated using solid-phase extraction technique (SPE) which is a robust and cost-effective method of sample extraction with minimal exposure and handling of solvents and then to be analy

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Publication Date
Sat Aug 21 2021
Journal Name
Engineering, Technology & Applied Science Research
A Comparison between Static and Repeated Load Test to Predict Asphalt Concrete Rut Depth
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Rutting has a significant impact on the pavements' performance. Rutting depth is often used as a parameter to assess the quality of pavements. The Asphalt Institute (AI) design method prescribes a maximum allowable rutting depth of 13mm, whereas the AASHTO design method stipulates a critical serviceability index of 2.5 which is equivalent to an average rutting depth of 15mm. In this research, static and repeated compression tests were performed to evaluate the permanent strain based on (1) the relationship between mix properties (asphalt content and type), and (2) testing temperature. The results indicated that the accumulated plastic strain was higher during the repeated load test than that during the static load tests. Notably, temperatur

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Publication Date
Wed Jan 01 2020
Journal Name
Research Journal Of Pharmacy And Technology
Electro-polymerization of poly eugenol on ti and ti alloy dental implant treatment by micro arc oxidation using as anti-corrosion and anti-microbial
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In this work, electrochemical process was presented to polymerized eugenol on Gr.2 and Gr.5 titanium alloys before and after treated by Micro Arc Oxidation (MAO), where Gr.2 is commercial pure titanium and Gr.5 is Ti-6Al-4V dental alloys. The deposited layers were characterized by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The adhesion strength of polymeric thin-film was estimation by using pull-off adhesion test and the result was the adhesion strength of PE was (1.23 MPa) on Gr.2 before MAO and increase to (1.98 MPa) on Gr.2 after MAO treatment. The corrosion behavior of Gr.2 and Gr.5 alloy in artificial saliva environment at

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and biological studies for some heterocyclic compounds derived from 2-Morpholino-1,8- naphthyridine-4-carboxylic acid
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New heterocyclic compounds derived from 2-Morpholino-1,8-naphthyridine-4-carboxylic acid such as oxadiazolo, thiadiazolo – thione and triazolo-thione have been prepared and characterized on the basis of IR and 1H NMR spectra data. The hydrizide compound was utilized as a starting material for preparing of these compounds. The second part of this study involves the biological studies of some of these naphthyridine derivatives by using three different kinds of bacteria namely: Staphylococcus aureus, Pseudomonas aeruglnosa and Escherichia coli. The data indicated that some of these compounds have a good activity against the tested bacteria in comparison to antibiotics.

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