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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 Feb 08 2024
Journal Name
Engineering, Technology & Applied Science Research
Mitigating Reflection Cracking in Asphalt Concrete Overlays with ECC and Geotextile
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The rehabilitation of deteriorated pavements using Asphalt Concrete (AC) overlays consistently confronts the reflection cracking challenge, where inherent cracks and joints from an existing pavement layer are mirrored in the new overlay. To address this issue, the current study evaluates the effectiveness of Engineered Cementitious Composite (ECC) and geotextile fabric as mitigation strategies. ECC, characterized by its tensile ductility, fracture resistance, and high deformation capacity, was examined in interlayer thicknesses of 7, 12, and 17 mm. Additionally, the impact of geotextile fabric positioning at the base and at 1/3 depth of the AC specimen was explored. Utilizing the Overlay Testing Machine (OTM) for evaluations, the research d

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Publication Date
Sat Nov 01 2014
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Theoretical Investigation of Impact Dynamic Plasticity for CK45
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Abstract

This paper represents a study of the effect of the soil type, the drilling parameters and the drilling tool properties on the dynamic vibrational behavior of the drilling rig and its assessment in the drilling system. So first, an experimental drilling rig was designed and constructed to embrace the numerical work.

The experimental work included implementation of the drill-string in different types of soil with different properties according to the difference in the grains size, at different rotational speeds (RPM), and different weights on bit (WOB) (Thrust force), in a way that allows establishing the charts that correlate the vibration acceleration, the rate of penetration (ROP), and the power

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Publication Date
Tue Jan 01 2002
Journal Name
University Of Baghdad
theoretical study of the drift velocity of electron in sf6-n2
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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
A Theoretical Study of the Docking of Medicines with some Proteins
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A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy

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Publication Date
Mon Feb 18 2019
Journal Name
Iraqi Journal Of Physics
Relative intensity distribution in the rotational structure for B1Σ+- A1Π and B1Σ+- X1Σ+ electronic systems of BeO molecule
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Theoretical spectroscopic study of  Beryllium Oxide has been carried out, Boltzmann distribution of P, Q and R branches in the range of (0<J<13) at temperature 4200K for (0-0) band for electronic transitions B1Σ+-A1Π and B1Σ-X1Σ. The Boltzmann distribution of these branches has a maximum values at equal J approximately while the values of relative population are different. For the B1Σ+- X1Σ+ transition the branch's lines extend towards lower wavenumber. This is because (Bv'-Bv") value is negative, i.e  Bv'< Bv" For B1Σ+-A1Π

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Publication Date
Fri Jan 30 2026
Journal Name
Iraqi Journal Of Science
Theoretical Study of Positive and Negative Parity Coulomb Transitions in 40,48Ca
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Hsieh-Wildenthal (HW) and G-matrix PF1, (GXPF1) interactions for 40Ca and 48Ca, respectively. The 40Ca was considered to be consisted of 32S as a core and 1d3/21f7/2 subshells as a model space. The 48Ca was considered to be consisted of 40Ca as a core and 1f7/22p3/21f5/2 2p1/2 subshells as a model space. The obtained one body-density matrix elements (OBDME) for both interactions for the studied Coulomb transitions:  For 40Ca, the three non-normal parity transitions (C3): ,  and  and one C5 transitions,  .  For 48Ca, the two C2 transitions:  and  and one C4 transitions  were used in parallel with the transformed harmonic-oscillator basis to compute charge density, elastic electron scattering differential cross-section and ela

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Publication Date
Wed Jun 01 2022
Journal Name
Iranian Journal Of Chemistry And Chemical Engineering
The Thermal Pre-processing Technique of the Bio-waste for Contaminated Water Treatment: Histological and Experimental Study
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The current study suggested a thermal treatment as a necessary proactive step in improving the adsorption capacity of bio-waste for contaminants removal in wastewater. This approach was based on the experimental and histological investigation of biowaste pods shell. This investigation showed that these shells compose of parenchyma cells that store secondary metabolites compounds produced from cells were exhibited in present study. The results also reported that these compounds are extracted directly from the cells as soon as they are exposed to an aqueous solution, hampering their use as an adsorbent material. The increase in the weight of bio-waste adsorbent at unit liquid volume increases the production of secondary metabolites compounds

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Publication Date
Sun Jan 01 2023
Journal Name
E3s Web Of Conferences
Mitigation of Reflection Cracking in Asphalt Concrete Overlay on Rigid Pavements
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Reflective cracking is one of the primary forms of deterioration in pavements. It is widespread when Asphalt concrete (AC) overlays are built over a rigid pavement with discontinuities on its surface. Thus, this research work aims to reduce reflection cracks in asphalt concrete overlay on the rigid pavement. Asphalt Concrete (AC) slab specimens were prepared in three thicknesses (4, 5, and 6 cm). All these specimens were by testing machine designed and manufactured at the Engineering Consulting Office of the University of Baghdad to examine for the number of cycles and loads needed to propagate the reflection cracking in the asphalt concert mixture at three temperatures (20, 30, and 30°C). It was noticed that the higher thickness A

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Publication Date
Sat Aug 02 2025
Journal Name
Engineering, Technology &amp; Applied Science Research
Linking the Fatigue Resistance of Nano-Modified Binders to Mixture Cracking
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This study examined the correlation between binder-level fatigue properties and mixture-level cracking resistance in asphalt binders modified with five Nanomaterials (NMs): Nano-Silica (NS), Nano-Alumina (NA), and Nano-Titanium dioxide (NT) at 2%, 4%, and 6% as well as Nano-Zinc oxide (NZ) and Carbon Nanotubes (CNTs) at 1%, 2%, and 3%. Modified binders were subjected to Rolling Thin-Film Oven Test (RTFOT) and Pressure Aging Vessel (PAV) aging and tested at 25 °C using the Linear Amplitude Sweep (LAS) test to determine fatigue life (Nf) and the fatigue parameter G*.sin δ. The corresponding asphalt mixtures were evaluated using the IDEAL-CT test. The results indicated strong correlations between binder and mixture performance for

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study
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Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.

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