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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
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Science
Design and Construction of Ultraviolet and Incoming Solar Irradiance Sensing Device

     In-situ measurements of ultraviolet (UV) and solar irradiance is very sparse in Nigeria because of cost; it is  estimated using meteorological parameters. In this work, a low-cost UV and pyranometer device, using locally sourced materials, was developed. The instrument consists of a UV sensor (ML8511), a photodiode (BPW34) housed in a carefully sealed vacuumed glass bulb, the UV and solar irradiance sensor amplifiers, a 16-bit analog-to-digital converter (ADS1115), Arduino mega 2560, liquid crystal display (LCD) and microSD card for data logging. The designed amplifier has an offset voltage of 0.8676 mV. The sensitivity of the irradiance device is 86.819 Wm-2/mV with a correcting factor of 27.77 Wm-2 and a

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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Study the Catalytic Activity of CeO2 Catalyst for the Oxidative Degradation of Orange G Dye in Aqueous Solution

The oxidative degradation of Orange G dye by nanosized CeO2 catalyst has been performed in this study. The catalyst was prepared by precipitation method. Various characterization techniques were carried out to study the physical and chemical properties of the synthesized catalyst. The XRD result confirms well the formation of CeO2 cubic phase.  The FTIR result showed the effect of calcination temperature for CeO2 was clearly observed due to reduction in band intensity compared to uncalcined Ce nitrate sample. Meanwhile, the diffused reflection spectra recorded reflection spectra at 414 nm with an energy gap of 3.2 ev. The decolorization of Orange G dye by oxidation process were carried out  unde

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Publication Date
Mon Jul 10 2023
Journal Name
Journal Of Engineering
3-D Map Producing for Groundwater Level using Kriging Interpolation Method

The effect of the initial pressure upon the laminar flame speed, for a methane-air mixtures, has been detected paractically, for a wide range of equivalence ratio. In this work, a measurement system is designed in order to measure the laminar flame speed using a constant volume method with a thermocouples technique. The laminar  burning velocity is measured, by using the density ratio method. The comparison of the present work results and the previous ones show good agreement between them. This indicates that the measurements and the calculations employed in the present work are successful and precise

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Publication Date
Sat Jan 01 2022
Journal Name
Proceeding Of The 1st International Conference On Advanced Research In Pure And Applied Science (icarpas2021): Third Annual Conference Of Al-muthanna University/college Of Science
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Publication Date
Sun Oct 30 2022
Journal Name
Iraqi Journal Of Science
Exact Solution for Systems of Nonlinear (2+1)D-Differential Equations

      The aim of this article is to present the exact analytical solution for models as system of (2+1) dimensional PDEs by using a reliable manner based on combined LA-transform with decomposition technique and the results have shown a high-precision, smooth and speed convergence to the exact solution compared with other classic methods. The suggested approach does not need any discretization of the domain or presents assumptions or neglect for a small parameter in the problem and does not need to convert the nonlinear terms into linear ones. The convergence of series solution has been shown with two illustrated examples such (2+1)D- Burger's system and (2+1)D- Boiti-Leon-Pempinelli (BLP) system.

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Publication Date
Wed Aug 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Study of the Change of the Total Solar Radiation Above Baghdad City for the Period from 1985.1989 By Using Satellite Antenna Data

 The solar radiation plays an important role on the energy balance of the earthatmosphere, which is the main source of energy.  Also the solar radiation is a main factor of all applications which use a solar energy as renewable energy source.  The purpose of this research is to study the monthly average changes for solar radiation for the period from 1985 to 1989 by using satellite Antenna Alignment from (NASA). The result shows that the monthly average radiation changes from one year to another because of the changing of it component of atmosphere, (gases, clouds and Aerosols) and as an enhancement for this conclusion, we compared the results with the monthly average radiation at clear atmosphere where the change was slig

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations

Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

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Publication Date
Thu Jun 25 2020
Journal Name
Aip Conference Proceedings
Publication Date
Mon Aug 01 2022
Journal Name
Inorganic Chemistry Communications
Study the application of new type green corrosion inhibitors for iron metal

Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca

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