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Design new D-π-A materials for sensitizers for dye-sensitized solar cells: Quantum chemical study

Within this paper, we developed a new series of organic chromophores based on triphenyleamine (TPA) (AL1, AL-2, AL-11 and AL-22) by engineering the structure of the electron donor (D) unit via replacing a phenyle ring or inserting thiophene as a π-linkage. For the sake of scrutinizing the impact of the TPA donating ability and the spacer upon the photovoltaic, absorptional, energetic, and geometrical characteristic of these sensitizers, density functional theory (DFT) and time-dependent DFT (TD-DFT) have been utilized. According to structural characteristics, incorporating the acceptor, π-bridge and TPA does not result in a perfect coplanar conformation in AL-22. We computed EHOMO, ELUMO and bandgap (Eg) energies by performing frequency and ground-state calculations. Next, we performed TD-CAM-B3LYP calculations to compute oscillator strength (f) and the maximum adsorption wavelength (λmax). The absorption bands were extended up to ∼ 647 nm for AL-22. The findings demonstrated that AL-22 is the most promising dye among other dyes.

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Publication Date
Wed Jan 13 2021
Journal Name
Iraqi Journal Of Science
Bio-charge Elastic Characterization for A Qualitative Perspective of Innovative Bio-Composite Materials

In order to save natural resources, recycling necessarily becomes a top priority for all of us, to save exhaustible resources, produce green energy and preserve the environment.
In this perspective, we are trying to valorize a waste of animal origin, largely neglected by the actors of materials, through an industrial transformation into a biological charge to make new sustainable bio-composite materials.
Using a tensile test bench, we try to mechanically characterize this biomaterial of renewable resources that, unlike eco-composites, has been neglected by the material actors.
Obtained from waste, with a high recycling potential and from renewable resources, the bio-charge to be analyzed will be injected, later in different poly

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Publication Date
Mon Jan 15 2018
Journal Name
Scientific Reports
Tuning charge carrier transport and optical birefringence in liquid-crystalline thin films: A new design space for organic light-emitting diodes
Abstract<p>Liquid-crystalline organic semiconductors exhibit unique properties that make them highly interesting for organic optoelectronic applications. Their optical and electrical anisotropies and the possibility to control the alignment of the liquid-crystalline semiconductor allow not only to optimize charge carrier transport, but to tune the optical property of organic thin-film devices as well. In this study, the molecular orientation in a liquid-crystalline semiconductor film is tuned by a novel blading process as well as by different annealing protocols. The altered alignment is verified by cross-polarized optical microscopy and spectroscopic ellipsometry. It is shown that a change in alignment of the </p> ... Show More
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Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Engineering
FINITE ELEMENT METHOD FOR INCOMPRESSIBLE VISCOELASTIC MATERIALS

A numerical method (F.E.)was derived for incompressible viscoelastic materials, the aging and
environmental phenomena especially the temperature effect was considered in this method. A
treatment of incompressibility was made for all permissible values of poisons ratio. A
mechanical model represents the incompressible viscoelastic materials and so the properties can
be derived using the Laplace transformations technique .A comparison was made with the other
methods interested with viscoelastic materials by applying the method on a cylinder of viscoelastic material surrounding by a steel casing and subjected to a constant internal pressure, as well as a comparison with another viscoelastic method and for Asphalt Concrete pro

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Publication Date
Fri May 31 2019
Journal Name
Journal Of Engineering
Decolorization, Biodegradation and Detoxification of Reactive Blue Azo Dye Using Immobilized Mixed Cells

Drastic threat to the natural system is caused by the uncontrolled release of synthetic pollutants, including azo dyes. This study centered on the decolorization and biodegradation of water soluble azo dye reactive blue (RB) in a batch mode sequential anaerobic-aerobic processes. A local sewage treatment plant was the source where activated sludge was collected to be used as non-adapted mixed culture with both free and the alginate immobilized cells for RB biodegradation. Under anaerobic conditions, the free and immobilized mixed cells were proved to completely decolorize 10 mg/ L of RB within 20 and 30 h, respectively. Alginate- immobilized mixed cells, resulted in 88%, 87%, and 87% maximum COD removals with samples con

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Publication Date
Sat Apr 01 2023
Journal Name
Biochemical Engineering Journal
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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Improve studies and calculations for the Bose-Einstein condensation D-D fusion reaction rate

A theoretical study including the effects of the fusion characteristics parameters on the fundamental fusion rate for the BEC state in D-D fusion reaction is deal with varieties physical parameters such as the fuels density, fuel temperature and the astrophysics S-factor are processed to bring an approximately a comparable results to agree with the others previously studies.

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Publication Date
Tue Nov 20 2012
Journal Name
J. Of University Of Anbar For Pure Science
Laser Processing For Nanoscale Size Quantum Wires of AlGaAs/GaAs

In this work we investigate and calculate theoretically the variation in a number of optoelectronic properties of AlGaAs/GaAs quantum wire laser, with emphasis on the effect of wire radius on the confinement factor, density of states and gain factor have been calculated. It is found that there exist a critical wire radius (rc) under which the confinement of carriers are very weak. Whereas, above rc the confinement factor and hence the gain increase with increasing the wire radius.

Publication Date
Mon Apr 01 2019
Journal Name
Applied Water Science
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Publication Date
Sun May 30 2021
Journal Name
Iraqi Journal Of Science
Theoretical study of a new oxazolidine -5- one derivative as a corrosion inhibitor for carbon steel surface

A newly derivative of oxazolidin-5- one namely [2-(2-biphenyl-4-yl-imidazo [1,2-a] pyridine-3-yl)-3-(4-nitro-phenyl)-oxazolidin-5-one (BIPNO5)] was examined as an corrosion inhibitor for carbon steel surface. Quantum mechanical method of Density Functional Theory (DFT) with (B3LYP (6-311++G (2d, 2p)) level of theory was used to calculate the minimize structure, physical properties and inhibition chemical parameters, in vacuum and two solvents (DMSO and H2O), all at equilibrium geometry. The results indicated that the new derivative could adsorb on the surface of carbon steel through the heteroatom, showing that the new inhibitor has good corrosion inhibition performance.

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Publication Date
Wed Jan 20 2021
Journal Name
Plant Archives
New Irrigation Techniques for Precision Agriculture: A Review

Precision irrigation applications are used to optimize the use of water resources, by controlling plant water requirements through using different systems according to soil moisture and plant growth periods. In precision irrigation, different rates of irrigation water are applied to different places of the land in comparison with traditional irrigation methods. Thus the cost of irrigation water is reduced. As a result of the fact that precise irrigation can be used and applied in all irrigation systems, it spreads rapidly in all irrigation systems. The purpose of the Precision Agriculture Technology System (precision irrigation) , is to apply the required level of irrigation according to agricultural inputs to the specified location , by us

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