Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on the analysis of energy level, A4 and A3 were shown to be promising non-fullerene acceptors with the designed donors for applications in solar cells. It is hoped that the current study would provide theoretical insights into the design and amplification of optoelectronic characteristics of suggested frameworks on a grand scale in comparison with the reference molecules.
The solar eclipse occurs at short time before the crescent birth moment when the moon near any one of moon orbit nodes It is important to determine the synchronic month which is used to find Higree date. The 'rules' of eclipses are:
Y= ± 0.997 of Earth radius , the solar eclipse is central and 0.997 < |Y| < 1.026 the umbra cone touch the surface of the Earth, where Y is the least distance from the axis of the moon's shadow to the center of the Earth in units of the equatorial radius of the Earth.
A new model have been designed, depend on the horizontal coordinates of the sun, moon, the distances Earth-Moon (rm), Earth-sun (rs) and |Y| to determine the date and times of total solar eclipse and the geogra
... Show MoreThe reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies
... Show MoreThe biggest problem of structural materials for fusion reactor is the damage caused by the fusion product neutrons to the structural material. If this problem is overcomed, an important milestone will be left behind in fusion energy. One of the important problems of the structural material is that nuclei forming the structural material interacting with fusion neutrons are transmuted to stable or radioactive nuclei via (n, x) (x; alpha, proton, gamma etc.) reactions. In particular, the concentration of helium gas in the structural material increases through deuteron- tritium (D-T) and (n, α) reactions, and this increase significantly changes the microstructure and the properties of the structural materials. T
... Show MoreDrastic 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
... Show MoreBackground BK polyomavirus is one of the common post-transplant viral infections, affecting ∼15% of renal transplantation recipients (RTR), leading to graft loss in more than half of cases. Objectives Study the rate of detection of BK virus (BKV) in RTRs in Pap-stained urine cytology specimens. Methods A single center study, urine samples were collected from 99 RTR patients, with 15 Living Donors (LD) and 15 patients with chronic kidney disease (CKD) were taken as controls. And urine cytology smears were Pap stained for detection of decoy cells (DCs). Results Out of the 99 RTRs, 27 (27.3%) patients were decoy positive, 8 out of these 27 patients had uncommon DCs, and 5 out of these 27 cytology positive patients (18.5%) had biopsy proven B
... Show MoreThis study included 50 blood samples collected from children with mean age 8-12 years. Thirty five blood samples were collected from children with Type 1 Diabetes Mellitus (T1D) with mean age 9.4±0.34 years, and 15 blood samples collected from healthy children as a control sample with mean age 10.9±0.38 years. Immunogenetic study was done on collected blood samples. Concentrations of IFN-γ were estimated from T1D patient and control samples by using Elisa instrument. The concentration of this interferon was 1.575 pg/ml in T1D patient sample in comparison with 0.921 pg/ml in control sample. Significant differences of this interferon concentration were found between T1D patient and control samples when Mann-Whitney U test was used
... Show MoreThe aim of this study is for testing the applicability of Ramamoorthy and Murphy method for identification of predominant pore fluid type, in Middle Eastern carbonate reservoir, by analyzing the dynamic elastic properties derived from the sonic log. and involving the results of Souder, for testing the same method in chalk reservoir in the North Sea region. Mishrif formation in Garraf oilfield in southern Iraq was handled in this study, utilizing a slightly-deviated well data, these data include open-hole full-set logs, where, the sonic log composed of shear and compression modes, and geologic description to check the results. The Geolog software is used to make the conventional interpretation of porosity, lithology, and saturation. Also,
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