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Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by $γ$-Mo2N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.

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Publication Date
Mon Jun 05 2023
Journal Name
Journal Of Engineering
The use of Prepared Zeolite Y from Iraqi kaolin for Fluid Catalytic Cracking of Vacuum Gas Oil
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The faujasite type Y zeolite catalyst was prepared from locally available kaolin. For prepared faujasite type NaY zeolite X-ray, FT-IR, BET pore volume and surface area, and silica/ alumina were determined. The Xray and FT-IR show the compatibility of prepared catalyst with the general structure of standard zeolite Y. BET test shows that the surface area and pore volume of prepared catalyst were 360 m2 /g and 0.39 cm3 /g respectively.
The prepared faujasite type NaY zeolite modified by exchanging sodium ion with ammonium ion using ammonium nitrate and then ammonium ion converted to hydrogen ion. The maximum sodium ion exchange with ammonium ion was 53.6%. The catalytic activity of prepared faujasite type NaY, NaNH4Y and NaHY zeolites

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Molecular Liquids
The development of new homogenous and heterogeneous catalytic processes for the treatment of low grade palm oil
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Low grade crude palm oil (LGCPO) presents as an attractive option as feedstock for biodiesel production due to its low cost and non-competition with food resources. Typically, LGCPO contains high contents of free fatty acids (FFA), rendering it impossible in direct trans-esterification processes due to the saponification reaction. Esterification is the typical pre-treatment process to reduce the FFA content and to produce fatty acid methyl ester (FAME). The pre-treatment of LGCPO using two different acid catalysts, such as titanium oxysulphate sulphuric acid complex hydrate (TiOSH) and 5-sulfosalicylic acid dihydrate (5-SOCAH) was investigated for the first time in this study. The optimum conditions for the homogenous catalyst (5-SOCAH) wer

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Publication Date
Sun Sep 22 2019
Journal Name
Baghdad Science Journal
Studying the Role of IFN-γ, Vitamin C, SOD, LH, FSH, APA and ACA in Toxoplasma gondii Infected Miscarriage Women
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This study is designed to detect the level of cytokine IFN-γ concentration, and some antioxidants, including super oxide dismutase (SOD) and Vitamin C, and to estimate the level of sex hormones (FSH and LH), and to determine auto-antibodies (antiphospholipid antibodies (APA) IgG\IgM, and anticardiolipin antibodies (ACA) IgG\IgM) and to estimate the blood parameters in 51 miscarriage women infected with T.gondii distributed depending on the type of antibodies. Additionally, 39 volunteers non-infected with T.gondii included (19 miscarriage women, 10 pregnant women and 10 non-pregnant women). ELISA and spectrophotometer method were used in this study. The results of IFN-γ showed a significant increase)p<0.05) in the l

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Publication Date
Wed May 22 2024
Journal Name
Journal Of Angiotherapy
Immune Cytokines IFN-γ, TGF-β, TNF-α, and IL-1β Modulate the Pathophysiological Markers in Idiopathic Parkinson’s Disease
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Background: Parkinson's disease (PD) is a neurodegenerative aging disease, with idiopathic PD being most common. Gastrointestinal tract disorders (GITD) and microbiota changes may trigger idiopathic PD. Neurotoxins from microbiota can travel from the gut to the brain via the brain-gut axis (BGA), leading to α-syn protein misfolding and dopaminergic neuron death. Methods: The aim of the current study was to investigate the link between PD and GITD by measuring several biochemical and immunological markers in 142 patients. The biochemical markers measured were vitamins B6, B12, and D, calcium, serotonin, ghrelin, dopamine, and α-syn protein. The immunological markers included transforming growth factor-beta (TGF-β), tu

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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Study the Catalytic Activity of CeO2 Catalyst for the Oxidative Degradation of Orange G Dye in Aqueous Solution
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The oxidative degradation of Orange G dye by nanosized CeO2 catalyst has been performed in this study. The catalyst was prepared by precipitation method. Various characterization techniques were carried out to study the physical and chemical properties of the synthesized catalyst. The XRD result confirms well the formation of CeO2 cubic phase.  The FTIR result showed the effect of calcination temperature for CeO2 was clearly observed due to reduction in band intensity compared to uncalcined Ce nitrate sample. Meanwhile, the diffused reflection spectra recorded reflection spectra at 414 nm with an energy gap of 3.2 ev. The decolorization of Orange G dye by oxidation process were carried out  unde

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Publication Date
Sat Jan 13 2018
Journal Name
Journal Of Engineering
Investigating the Influence of the Cerium loading in prepared Y zeolite from Iraqi kaolin on its Catalytic Performance
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In this study, the effects of different loading doses of cerium in the prepared NaY zeolite from Iraqi kaolin were investigated. Al-Duara  refinery atmospheric residue fluid catalytic cracking was selected as palpation reaction for testing the catalytic activity of cerium loading NaY zeolite.  The insertion of cerium in NaY zeolites has been synthesized by simple ion exchange methods. Three samples of modified zeolite Y have been obtained by replacing the sodium ions in the original sample with cerium and the weight percent added are 0.35, 0.64, and 1.06 respectively. The effects of cerium loading to zeolite Y in different weight percent on the cracking catalysts were studied by employing a laboratory fluidized

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Publication Date
Wed May 22 2024
Journal Name
Clinics And Practice
Efficacy of Non-Surgical Periodontal Therapy with Adjunctive Methylene Blue and Toluidine Blue O Mediated Photodynamic in Treatment of Periodontitis: A Randomized Clinical Trial
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Background: This study aimed to examine the efficacy of methylene blue (MB) and toluidine blue O (TBO) photodynamic therapy (PDT) as adjuncts to root surface debridement (RSD). Methods: This split-mouth, randomized, controlled clinical trial included eighteen patients, and a total of 332 sites (control = 102, MB = 124 and TBO = 106) were examined. Two sessions of PDT were completed at baseline and two weeks after RSD. Clinical parameters of bleeding on probing (BOP), plaque index (PI), probing pocket depth (PPD), and clinical attachment level (CAL) were measured pre- and post-treatment. Results: PPD and BOP reductions in sites treated by RSD with adjunctive photosensitizers (MB and TBO) were significantly higher than in control site

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
A Green Synthesis of Iron/Copper Nanoparticles as a Catalytic of Fenton-like Reactions for Removal of Orange G Dye
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This research paper studies the use of an environmentally and not expensive method to degrade Orange G dye (OG) from the aqueous solution, where the extract of ficus leaves has been used to fabricate the green bimetallic iron/copper nanoparticles (G-Fe/Cu-NPs). The fabricated G‑Fe/Cu-NPs were characterized utilizing scanning electron microscopy, BET, atomic force microscopy, energy dispersive spectroscopy, Fourier-transform infrared spectroscopy and zeta potential. The rounded and shaped as like spherical nanoparticles were found for G-Fe/Cu‑NPs with the size ranged 32-59 nm and the surface area was 4.452 m2/g. Then the resultant nanoparticles were utilized as a Fenton-like oxidation catalyst. The degradation efficiency of

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Publication Date
Sun Jan 01 2023
Journal Name
8th Engineering And 2nd International Conference For College Of Engineering – University Of Baghdad: Coec8-2021 Proceedings
Prediction of consolidation due to dewatering by using MATLAB software
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Publication Date
Tue Dec 01 2009
Journal Name
Journal Of Engineering
EFFECT OF ZRO2 , WO3 ADDITIVES ON CATALYTIC PERFORMANCE OF PT/HY ZEOLITE COMPARED WITH PT/ΓAL2O3 FOR IRAQI NAPHTHA TRANSFORMATION
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Light naphtha treatment was achieved over 0.3wt%Pt loaded-alumina, HY-zeolite and Zr/W/HY-zeolite catalysts at temperature rang of 240-370°C, hydrogen to hydrocarbon mole ratio of 1-4 0.75-3 wt/wt/hr, liquid hourly space velocity (LHSV) and at atmospheric pressure. The hydroconversion of light naphtha over Pt loaded catalyst shows two main reactions; hydrocracking and hydroisomerization reactions. The catalytic conversion of a light naphtha is greatly influenced by reaction temperature, LHSV, and catalyst function. Naphtha transformation (hyroisomerization, cracking and aromatization) increases with decreasing LHSV and increasing temperature except hydroisomerization activity increases with increasing of temperature till 300°C then began

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