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bsj-7945
A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach
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  Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)23-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density 2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible thanks to these results. In the core of the heterometallic tetrahydrido cluster, the Ru2IrH4 part, the calculations showed that there are no bond critical points (BCPs) or identical bond paths (BPs) between Ru-Ru and Ru-Ir. The distribution of electron densities is determined by the position of bridging hydride atoms coordinated to Ru-Ru and Ru-Ir, which significantly affects the bonds between these transition metal atoms. On the other hand, the results confirm that the cluster under study contains a 7c–11e bonding interaction delocalized over M3H4, as shown by the non-negligible delocalization index calculations. The small values for ρ(b) above zero, together with the small values, again above zero, for Laplacian 2ρ(b) and the small positive values for total energy density H(b), are shown by the Ru-H and Ir-H bonds in this cluster is typical for open-shell interactions. Also, the topological data for the bond interactions between Ir and Ru metal atoms with the C atoms of the cyclopentadienyl Cp ring ligands are similar. They show properties very identical to open-shell interactions in the QTAIM classification.

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Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Engineering
BEHAVIOR OF CONCRETE BEAMS REINFORCED IN SHEAR WITH CARBON FIBER REINFORCED POLYMER
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Carbon fiber reinforced polymers (CFRP) were widely used in strengthening reinforced concrete members
in the last few years, these fibers consist mainly of high strength fibers which increase the member capacity in addition to changing the mode of failure of the reinforced concrete beams. Experimental and theoretical investigations were carried to find the behavior of reinforced concrete beams strengthened by CFRP in shear and bending. The experimental work included testing of 12 beams divided into 4 groups; each group contains 3 beams. The following parameters were taken into consideration: - Concrete crushing strength. - CFRP strengthening location (shear strengthening and both shear and flexure strengthening). Reinforced beams were

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Publication Date
Sat Jun 01 2024
Journal Name
Computational Condensed Matter
Computational modeling study on the physical properties of Pd doped BaTiO3 perovskite
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This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a

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Publication Date
Tue Mar 01 2022
Journal Name
Journal Of Engineering
Comparison of Seepage Trough Zoned Earth dam Using Improved Light-Textured Soils
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Seepage through earth dams is one of the most popular causes for earth dam collapse due to internal granule movement and seepage transfer. In earthen dams, the core plays a vital function in decreasing seepage through the dam body and lowering the phreatic line. In this research, an alternative soil to the clay soil used in the dam core has been proposed by conducting multiple experiments to test the permeability of silty and sandy soil with different additives materials. Then the selected sandy soil model was used to represent the dam experimentally, employing a permeability device to measure the amount of water that seeps through the dam's body and to represent the seepage line. A numerical model was adopted using Geo-Studio software i

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Engineering
Factors Affecting Labor Productivity on Construction in Kurdistan of Iraq: Web Survey
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This study was set out to investigate factors affecting labor productivity on construction in the north of Iraq (Kurdistan) and to rank all the factors based on engineers, contractors, and designer’s opinions. 76 factors were analyzed based on previous literature and a pilot study. Next, by using online Google Form, a questionnaire form was created and sent to people who have experience in the construction industry. Afterward, the questionnaire form was sent to targeted people by email and social media apps. Factors were divided into nine groups “Management, Technical and Technology, Human and Workforce, Leadership, Motivation, Safety, Time, Material and Equipment, and External”. However, 202 respondents participated in this study,

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Engineering
Dual Stages of Speech Enhancement Algorithm Based on Super Gaussian Speech Models
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Various speech enhancement Algorithms (SEA) have been developed in the last few decades. Each algorithm has its advantages and disadvantages because the speech signal is affected by environmental situations. Distortion of speech results in the loss of important features that make this signal challenging to understand. SEA aims to improve the intelligibility and quality of speech that different types of noise have degraded. In most applications, quality improvement is highly desirable as it can reduce listener fatigue, especially when the listener is exposed to high noise levels for extended periods (e.g., manufacturing). SEA reduces or suppresses the background noise to some degree, sometimes called noise suppression alg

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Publication Date
Mon Aug 01 2022
Journal Name
Journal Of Engineering
Dynamic Behavior of Machine Foundations on layered sandy soil under Seismic Loadings
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In this paper, a dynamic investigation is done for strip, rectangular and square machine foundation at the top surface of two-layer dry sand with various states (i.e., loose on medium sand and dense on medium sand). The dynamic investigation is performed numerically using finite element programming, PLAXIS 3D. The soil is expected as a versatile totally plastic material that complies with the Mohr-Coulomb yield criterion. A harmonic load is applied at the base with an amplitude of 6 kPa at a frequency of (2 and 6) Hz, and seismic is applied with acceleration – time input of earthquake hit Halabjah city north of Iraq. A parametric study is done to evaluate the influence of changing L/B ratio (Length=12,6,3 m and width=3 m), type of sand

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Publication Date
Mon Dec 30 2024
Journal Name
Scientific Reports
Exploring dihydropyrimidone derivatives as modulators of carbohydrate catabolic enzyme to mitigate diabetes
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Publication Date
Tue Jan 09 2024
Journal Name
Fibers
Flexural Behavior of Pultruded GFRP–Concrete Composite Beams Strengthened with GFRP Stiffeners
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The utilization and incorporation of glass fiber-reinforced plastics (GFRP) in structural applications and architectural constructions are progressively gaining prominence. Therefore, this paper experimentally and numerically investigates the use of GFRP I-beams in conjunction with concrete slabs to form composite beams. The experimental design incorporated 2600 mm long GFRP I-beams which were connected compositely to concrete slabs with a 500 mm width and 80 mm thickness. The concrete slabs are categorized into two groups: concrete slabs cast using normal-strength concrete (NSC), and concrete slabs prepared using high-strength concrete (HSC). Various parameters like the type of concrete (normal and high-strength concrete), type of

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Publication Date
Wed Mar 16 2022
Journal Name
2022 Muthanna International Conference On Engineering Science And Technology (micest)
Virtual Performance Evaluation of Net-Zero Energy Building (NZEB) Using BIM Analysis
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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Numerical Solution of Fractional Volterra-Fredholm Integro-Differential Equation Using Lagrange Polynomials
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In this study, a new technique is considered for solving linear fractional Volterra-Fredholm integro-differential equations (LFVFIDE's) with fractional derivative qualified in the Caputo sense. The method is established in three types of Lagrange polynomials (LP’s), Original Lagrange polynomial (OLP), Barycentric Lagrange polynomial (BLP), and Modified Lagrange polynomial (MLP). General Algorithm is suggested and examples are included to get the best effectiveness, and implementation of these types. Also, as special case fractional differential equation is taken to evaluate the validity of the proposed method. Finally, a comparison between the proposed method and other methods are taken to present the effectiveness of the proposal meth

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