Preferred Language
Articles
/
4BbLXYcBVTCNdQwC00fT
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
...Show More Authors

A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

Scopus Crossref
View Publication Preview PDF
Quick Preview PDF
Publication Date
Mon Oct 30 2023
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Concentration effect on the vibrational and electronic properties of MgXZn7-XO7 wurtzoids nanostructure via DFT
...Show More Authors

In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.

View Publication
Scopus (2)
Crossref (1)
Scopus Clarivate Crossref
Publication Date
Sun Mar 01 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Determination of Some Volatile Organic Compounds in the water produced at Al-Ahdab oilfield in the Governorate of Wasit, Iraq using Headspace SPE-GC-FID
...Show More Authors

The study was conducted over the period of Oct 2018 to Apr 2019 and is aimed for the detection and estimation of four hazardous Volatile Organic Compounds VOC (benzene, toluene, ethylbenzene, and xylene) so-called (BTEX) in samples collected from the produced water in the Al-Ahdab oil field in Iraq also to track their availability in the important natural water sources around the field. These compounds pose a risk to human health as well as environment. To avoid the laborious and tiresome conventional extraction methods, water samples were collected and concentrated using solid-phase extraction technique (SPE) which is a robust and cost-effective method of sample extraction with minimal exposure and handling of solvents and then to be analy

... Show More
Preview PDF
Scopus (2)
Scopus
Publication Date
Wed Jan 01 2020
Journal Name
Research Journal Of Pharmacy And Technology
Electro-polymerization of poly eugenol on ti and ti alloy dental implant treatment by micro arc oxidation using as anti-corrosion and anti-microbial
...Show More Authors

In this work, electrochemical process was presented to polymerized eugenol on Gr.2 and Gr.5 titanium alloys before and after treated by Micro Arc Oxidation (MAO), where Gr.2 is commercial pure titanium and Gr.5 is Ti-6Al-4V dental alloys. The deposited layers were characterized by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The adhesion strength of polymeric thin-film was estimation by using pull-off adhesion test and the result was the adhesion strength of PE was (1.23 MPa) on Gr.2 before MAO and increase to (1.98 MPa) on Gr.2 after MAO treatment. The corrosion behavior of Gr.2 and Gr.5 alloy in artificial saliva environment at

... Show More
View Publication
Scopus (26)
Crossref (12)
Scopus Crossref
Publication Date
Sat Aug 21 2021
Journal Name
Engineering, Technology & Applied Science Research
A Comparison between Static and Repeated Load Test to Predict Asphalt Concrete Rut Depth
...Show More Authors

Rutting has a significant impact on the pavements' performance. Rutting depth is often used as a parameter to assess the quality of pavements. The Asphalt Institute (AI) design method prescribes a maximum allowable rutting depth of 13mm, whereas the AASHTO design method stipulates a critical serviceability index of 2.5 which is equivalent to an average rutting depth of 15mm. In this research, static and repeated compression tests were performed to evaluate the permanent strain based on (1) the relationship between mix properties (asphalt content and type), and (2) testing temperature. The results indicated that the accumulated plastic strain was higher during the repeated load test than that during the static load tests. Notably, temperatur

... Show More
View Publication
Crossref (15)
Crossref
Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and biological studies for some heterocyclic compounds derived from 2-Morpholino-1,8- naphthyridine-4-carboxylic acid
...Show More Authors

New heterocyclic compounds derived from 2-Morpholino-1,8-naphthyridine-4-carboxylic acid such as oxadiazolo, thiadiazolo – thione and triazolo-thione have been prepared and characterized on the basis of IR and 1H NMR spectra data. The hydrizide compound was utilized as a starting material for preparing of these compounds. The second part of this study involves the biological studies of some of these naphthyridine derivatives by using three different kinds of bacteria namely: Staphylococcus aureus, Pseudomonas aeruglnosa and Escherichia coli. The data indicated that some of these compounds have a good activity against the tested bacteria in comparison to antibiotics.

View Publication Preview PDF
Crossref
Publication Date
Wed Aug 21 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis and characterization of new heterocyclic compounds and studying the biological activity
...Show More Authors

Scopus (1)
Scopus
Publication Date
Thu Jul 02 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis and Characterization of Some New Heterocyclic Compounds and Their Antibacterial Study
...Show More Authors

View Publication
Scopus (2)
Crossref (1)
Scopus Crossref
Publication Date
Mon Aug 23 2021
Journal Name
Reviews In Chemical Engineering
Molybdenum nitrides from structures to industrial applications
...Show More Authors

Owing to their remarkable characteristics, refractory molybdenum nitride (MoN x )-based compounds have been deployed in a wide range of strategic industrial applications. This review reports the electronic and structural properties that render MoN x materials as potent catalytic surfaces for numerous chemical reactions and surveys the syntheses, procedures, and catalytic applications in pertinent industries such as the petroleum industry. In particular, hydrogenation, hydrodesulfurization, and hydrodeoxygenation are essential processes in the refinement of oil segments and their conversions into commodity fuels and platform chemicals. N-vacant sites over a catalyst’s surface are a significant driver of diverse chemical phenomena. Studies

... Show More
Preview PDF
Publication Date
Wed Mar 01 2023
Journal Name
Baghdad Science Journal
Topological Structures on Vertex Set of Digraphs
...Show More Authors

Relation on a set is a simple mathematical model to which many real-life data can be connected. A binary relation  on a set  can always be represented by a digraph. Topology on a set  can be generated by binary relations on the set . In this direction, the study will consider different classical categories of topological spaces whose topology is defined by the binary relations adjacency and reachability on the vertex set of a directed graph. This paper analyses some properties of these topologies and studies the properties of closure and interior of the vertex set of subgraphs of a digraph. Further, some applications of topology generated by digraphs in the study of biological systems are cited.

View Publication Preview PDF
Scopus (4)
Crossref (1)
Scopus Clarivate Crossref
Publication Date
Mon Aug 23 2021
Journal Name
Reviews In Chemical Engineering
Molybdenum nitrides from structures to industrial applications
...Show More Authors

Owing to their remarkable characteristics, refractory molybdenum nitride (MoNx)-based compounds have been deployed in a wide range of strategic industrial applications. This review reports the electronic and structural properties that render MoNx materials as potent catalytic surfaces for numerous chemical reactions and surveys the syntheses, procedures, and catalytic applications in pertinent industries such as the petroleum industry. In particular, hydrogenation, hydrodesulfurization, and hydrodeoxygenation are essential processes in the refinement of oil segments and their conversions into commodity fuels and platform chemicals. N-vacant sites over a catalyst’s surface are a significant driver of diverse chemical phenomena. Studies on

... Show More
View Publication
Scopus (23)
Crossref (21)
Scopus Clarivate Crossref