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Sarin chemical warfare agent detection by Sc-decorated XN nanotubes (X = Al or Ga)

In order to scrutinize the impact of the decoration of Sc upon the sensing performance of an XN nanotube (X = Al or Ga, and XNNT) in detecting sarin (SN), the density functionals M06-2X, τ-HCTHhyb, and B3LYP were utilized. The interaction of the pristine XNNT with SN was a physical adsorption with the sensing response (SR) of approximately 5.4. Decoration of the Sc metal into the surface of the AlN and GaN led to an increase in the adsorption energy of SN from −3.4 to −18.9, and −3.8 to −20.1 kcal/mol, respectively. Also, there was a significant increase in the corresponding SR to 38.0 and 100.5, the sensitivity of metal decorated XNNT (metal@XNNT) is increased. So, we found that Sc-decorating more increases the sensitivity of GaNNT toward SN compare to AlNNT. Also, the recovery time for SN to be desorbed from the Sc@GaNNT surface was found to be short, i.e., 4.4 s. Based on the energy decomposing analysis, the interaction between the SN and metal@nanotubes was of electrostatic nature, which is also called a cation-lone pair interaction.

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Publication Date
Thu Mar 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The Surface Hardness Measurement of Stone and Improved Die Stone After the Addition of a Mixture of Chemical Additives with Different Proportion

Background: Incorporation of chemical additives has long been a technique used to improve properties of the gypsum products. The purpose of this work was to study the effects of adding a combination of gum Arabic and calcium hydroxide to a type III dental stone and type IV improved die stone with different proportion. The effect on water/powder ratio, and surface hardness was determined. Material and method: Both material stone and die stone were blended with two proportion of additives so that each material was mixed twice but with different proportion of gum Arabic (0.1% and 0.2%) and calcium hydroxide (0.5 % and 0.3%). Data for hardness were subjected to two-way analysis of variance. Results: The results revealed that the chemical additi

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Publication Date
Sun Jan 14 2024
Journal Name
Journal Of Al-rafidain University College For Sciences ( Print Issn: 1681-6870 ,online Issn: 2790-2293 )
Using Nonparametric Procedure to Develop an OCMT Estimator for Big Data Linear Regression Model with Application Chemical Pollution in the Tigris River

Chemical pollution is a very important issue that people suffer from and it often affects the nature of health of society and the future of the health of future generations. Consequently, it must be considered in order to discover suitable models and find descriptions to predict the performance of it in the forthcoming years. Chemical pollution data in Iraq take a great scope and manifold sources and kinds, which brands it as Big Data that need to be studied using novel statistical methods. The research object on using Proposed Nonparametric Procedure NP Method to develop an (OCMT) test procedure to estimate parameters of linear regression model with large size of data (Big Data) which comprises many indicators associated with chemi

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Publication Date
Thu Oct 15 2020
Journal Name
International Journal Of Energy Research
Mixed-ligand complexes of ampicillin derived Schiffbase ligand and Nicotinamide: Synthesis, physico-chemical studies, DFT calculation, antibacterial study and molecular docking analysis

A novel series of mixed-ligand complexes of the type, [ML 1 (L 2 ) 3 ]Cl x [M = Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiffbase (HL 1 ) as main ligand, nicotinamide (L 2 ) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL 1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR, 1 H-NMR, 13 C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiffbase ligand, HL 1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxy- gen atom

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Publication Date
Mon May 11 2020
Journal Name
Baghdad Science Journal
A Theoretical Investigation on Chemical Bonding of the Bridged Hydride Triruthenium Cluster: [Ru3 (μ-H)( μ3-κ2-Hamphox-N,N)(CO)9]

Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Effect of some induce chemical and biological agents against (Tilletia tritici (Bjerk) and T.laevis (Kühn) causal agents of wheat Common bunt disease

This study was conducted to evaluate the efficiency of some chemicals and biological agents to induce systemic resistance (ISR) against to wheat common bunt disease caused by the two species of fungus Tilletia tritici (Bjerk.) Wint (T. caries (Dac.) Tul.) and T. laevis Kuhn (T. foetida (Wall.) Liro. Trails in the efforts to find an alternative, safe and environmentally friendly means to control the disease. Results of this study which carried out during two consecutive seasons for the years 2012 - 2013 and 2013 - 2014 at two different environmental locations. Seed treatment by (SA 100 and 200 mg/L, 500 ?–aminobutyric acid (BABA) and 1000 mg/L, Effective Microorganisms (EM1) 40 and 150 ml/kg seeds) have led to high significant redu

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Imam Al-Qushayri was one of the most

Eminent figures in Quranic studies in the fourth century of the Hegira, in his
copacity as the founder of the essentials of the indicative approach in interpretation
which is based on the consideration of research principles in interpretation science.
Al-Qushayri participated in clarifying the promotions of this approach in his
works which represent this approach. The mast distinguished of these works is
Tafseer Lataef Al-Isharat. The researcher examined the characteristics of this
approach and its effect on the interpretative movement in Al-Qushayri age an come to
employ them as a practical example for the indicative approach in studying the
interpretation mebods in Islamic sciences.

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Publication Date
Wed May 17 2023
Journal Name
Journal Of Engineering
Performance Evaluation of Al-Rustamiya Wastewater Treatment Plant

Al-Rustamiya sewage treatment plant (WWTP) serves the east side of Baghdad city (Rusafa) and is considered one of the largest projects.It consists of three parts (old project F0, first extension F1, and second extension F2) that treat wastewater and the
effluent is discharged into Diyala river and thus into the Tigris River. These plants are designed and constructed with an aim to manage wastewater to reachIraqi effluent standard for BOD5, COD, TSS and chloride concentrations of 40, 100, 60 and 600
mg/L respectively. The data recordedfrom March till December 2011 provided from Al-RustamiyaWWTP, were considered in this study to evaluate the performance of the plant. The results indicated that the strength of the wastewater enterin

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Publication Date
Mon Jan 09 2023
Journal Name
College Of Islamic Sciences
center pillars: Salman is scary Waheed Al-Awadi

The practical picture was clear in the statement of the foundations of moderation and its impact on the future of the nation, and in it a statement of the foundations on which moderation is based as the foundations for building moderation, the goals that moderation seeks and the desired results as a result of the applications of moderation. It was about the positive impact of moderation on the future of the nation in maintaining social balances such as economic, cultural and political balance and preserving freedoms.

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Publication Date
Thu Apr 28 2022
Journal Name
Iraqi Journal Of Science
Preparation and Characterization of γ-Al2O3/Al Composite

A cermet (ceramic-metal) composite have been prepared from alumina (γ-Al2O3) reinforced with aluminum (Al) for the concentrations of (0, 10, 20, 30, 40, & 50) wt. %Al. The cermet was formed by single axial pressing, sintered in vacuum atmosphere. Compaction behaviors were studied in solid state sintering at sintering temperatures (400, 450, & 550) °C, sintering times (2, 4, & 6) hrs., and forming pressures (5, 10, 15) MPa, also in liquid phase sintering at (800 °C). The cermet was characterized by x-ray diffraction (XRD) and by scanning electron microscope (SEM), also physical and mechanical properties have been studied. SEM results showed the Al flowing inside the ceramic body due to uniform distribution of Al particles a

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Publication Date
Fri Mar 31 2017
Journal Name
Journal Of Engineering
Hydraulic Analysis of the Samarra-Al Tharthar System

Low incoming discharge upstream of Samarra-Al Tharthar System leads to sediment accumulation and forming islands, especially an island upstream of Al Tharthar Regulator. This island and the sedimentation threaten the stability of the structure and reduce the efficiency of the system. This study aims to hydraulically identify the sedimentation problem mentioned above, to find solutions of how to control the sediment problems, and to develop the capacity of
the system for 500 years return period flood of 15060 m3/s. Surface Water Modeling System (SMS10.1) with two dimensional depth average models (RMA-2) software were used to simulate and analyze the system. The results of analysis showed that the maximum permissible discharge through t

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