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bsj-2619
Theoretical Study of Thermal Cracking For Acenaphthylene Molecule
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Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C4 bonds .It is reasonable to presume that C5-H5 bonds are broken first when a acenaphthylene molecule is exposed to thermal cracking. It seems that the characteristic planarity for the polyaromatic hydrocarbons is an important factor to acquire the molecule structure of the required stability along the reaction path . The trends in the bond energies and the configuration structures are discussed .

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Publication Date
Thu Apr 11 2019
Journal Name
Scientific Reports
Small-Molecule Ferroptotic Agents with Potential to Selectively Target Cancer Stem Cells
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Abstract<p>Effective management of advanced cancer requires systemic treatment including small molecules that target unique features of aggressive tumor cells. At the same time, tumors are heterogeneous and current evidence suggests that a subpopulation of tumor cells, called tumor initiating or cancer stem cells, are responsible for metastatic dissemination, tumor relapse and possibly drug resistance. Classical apoptotic drugs are less effective against this critical subpopulation. In the course of generating a library of open-chain epothilones, we discovered a new class of small molecule anticancer agents that has no effect on tubulin but instead kills selected cancer cell lines by harnessing reactive oxygen </p> ... Show More
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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
Investigate Spectroscopic Experimental and Theoretical Model for Hemoglobin Nanoscale Solution
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In the current study, haemoglobin analytes dissolved in a special buffer (KH2PO4(1M), K2HPO4(1M)) with pH of 7.4 were used to record absorption spectra measurements with a range of concentrations from (10-8 to 10-9) M and an absorption peak of 440nm using Broadband Cavity Enhanced Absorption Spectroscopy (BBCEAS) which is considered a simple, low cost, and robust setup. The principle work of this technique depends on the multiple reflections between the light source, which is represented by the Light Emitting Diode 3 W, and the detector, which is represented by the Avantes spectrophotomer. The optical cavity includes two high reflectivity  ≥99%  dielectric mirrors (dia

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Publication Date
Mon Jul 19 2021
Journal Name
Research Journal Of Pharmacy And Technology
Synthesis, Characterization of New Polytriazole Derivatives from Polyacryloyl chloride and Theoretical with Corrosion Inhibitor Study for Stainless steel in acidic medium
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The purpose of the study is to synthesize and characterize a new polytriazole derivative from polyacryloyl chloried, first reaction of polyacryloyl chloride with hydrazine hydrate in the presence of DMF as a solvent to obtained acid hydrazide (1) than reacted with different amide to give poly 1,2,4-triazole derivatives(1a-1c). Newly synthesized compounds were characterized by spectral methods [13C-NMR, 1H-NMR, and FTIR] and calculated some of its physical properties. Also, we worked theoretical study involving calculated the geometric configurations, total energy, dipole moment etc..,. In addition, the inhibition effect of the synthesized compounds (1a-1c) on corrosion of stainless steel in 1M HCl were studied by method of weight lo

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Advanced Biotechnology And Experimental Therapeutics
Kidney injury molecule-1 and cystatin C as early biomarkers for renal dysfunction in Iraqi type 2 diabetes mellitus patients
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Diabetic kidney disease (DKD) is caused by a variety of processes. As a result, one biomarker is insufficient to represent the complete process. This study Evaluate the diagnostic value of serum kidney injury molecule-1(KIM-1) and cystatin C (CysC) as early biochemical markers of DKD and predictive their sensitivities and specificities as biomarkers of nephropathy in Iraqi type 2 diabetic (T2DM) patients. This cross-sectional study include 161 T2DM patients from Diabetes and Endocrinology Center at Merjan medical city in Babylon. Patients divided according to urinary albumin creatinine ratio(ACR) (Group1:ACR≤30mg/g,Group2:ACR>30mg/g). Random spot urine and fasting blood samples were taken from each patient and urinary ACR, bloo

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Publication Date
Sat Sep 01 2007
Journal Name
Al-khwarizmi Engineering Journal
Parametric study of thermal behavior of thrust chamber cooling channels
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A numerical investigation is adopted for two dimensional thermal analysis of rocket thrust chamber wall (RL10), employing finite difference model with iterative scheme (implemented under relaxation factor of 0.9 for convergence) to compute temperature distribution within thrust chamber  wall (which is composed of Nickel and Copper layers). The analysis is conducted for different boundary conditions: only convection boundary conditions then combined radiation, convection boundary conditions also for  different aspect ratio (AR) of cooling channel. The results show that Utilizing cooling channels of high aspect ratio leads to decrease in temperature variation across thrust chamber wall, while no effects on heat transferred to the

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
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The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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Publication Date
Wed Apr 06 2022
Journal Name
Neuroquantology
Theoretical Study of Photons Spectra around High Energy of Quark-antiquark Using QCD Theory
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In this paper, we study and investigate the quark anti-quark interaction mechanism through the annihilation process. The production of photons in association with interaction quark and gluon in the annihilation process. We investigate the effect of critical temperature, strength coupling and photons energy in terms of the quantum chromodynamics model theory framework. We find that the use of large critical temperature Tc =134 allows us to dramatically increase the strength coupling of quarks interaction. Its sensitivity to decreasing in photons rate with respect to strength coupling estimates. We also discuss the effect of photons energy on the rate of the photon , such as energies in range (1.5 to 5 GeV).The photons rate increases

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Science
Theoretical Study of The Electromagnetic Structure of Boron Isotopes Using Local Scale Transformation Technique
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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
RADIATION ENHANCED MICRO CRACKING AND POROUS FORMATION IN DOPED GLASSY POLYMERS
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Glassy polymers like Poly Mathyel Metha Acrylate are usually classified as non-porous materials; they are almost considered as fully transparent. Thin samples of these materials reflect color changing followed by porous formation and consequently cracking when exposed to certain level of ?-irradiation. The more the dose is the higher the effect have been observed. The optical microscope and UV-VIS spectroscopy have clearly approved these consequences especially for doped polymers.

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
EXPERIMENTAL AND THEORETICAL INVESTIGATIONS FOR BEHAVIOR OF PRECAST CONCRETE GIRDERS WITH CONNECTIONS
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This research presents experimental and theoretical investigation of 15 reinforced concrete spliced and nonspliced girder models. Splices of hooked dowels and cast in place joints, with or without strengthening steel plates were used. Post-tensioning had been used to enhance the splice strength for some spliced girders. The ANSYS computer program was used for analyzing the spliced and non-spliced girders. A nonlinear three dimensional element was used to represent all test girders. The experimental results have shown that for a single span girder using steel plate connectors in the splice zone has given a sufficient continuity to resist flexural stresses in this region. The experimental results have shown that the deflection of hooked do

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