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 photocatalytic degradation of diuron, which is one of the herbicides, has been studied by a solar pilot plant in heterogeneous solar photocatalysis with titanium dioxide. The pilot plant was made up of compound parabolic collectors specially designed for solar photocatalytic applications. The influence of different variables such as, H2O2 initial concentration, TiO2 initial concentration, and diuron initial concentration with their relationship to the degradation efficiency were studied. Hydrogen peroxide (H2O2) found to increase the rate of diuron degradation. The best removal efficiency of heterogeneous solar photocatalytic TiO2 system was found to be 46.65 % and for heterogeneous solar photocatalytic TiO2/ H2O2 system was fo
... Show MoreIn this paper, the solar attraction effect on the Moon orbital elements had been studied. The solar attraction considered a third body perturbation. The initial values of the Moon orbital elements at 2015-1-21.5 which are used (semi major axis=380963.78 km, eccentricity =0.056o, Eular angles (Ω=30°, ω=40°, , i=18.4°). The Moon in a perigee of its orbit at the initial time. A program which designed, was used to calculate the Moon position ,velocity and orbital elements through the years (2015-2035). The position and velocity components of the Moon were calculated by solving the equation of Kepler for elliptical orbit using Newton Raphson's method for (1000) periods and hundred steps of time for each period. The results show a secular
... Show MoreFirstly, in this study, a brief updated description and applications of different solar collectors used in renewable energy systems for supplying electric and thermal energy was presented. Secondly, an attempt was made to utilize tilting orientation of solar collector for maximizing collector energy with time in respect to horizontal orientation. For energy calculation, global solar radiation was used since they are directly related. For that purpose, field measurements of half-hourly radiation on two flat panels of tilting and horizontal orientations were carried out throughout 8-month period under local climate of Baghdad. Then, energy gain and radiation level averages were calculated based on the field radiation
... 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 MoreGenotoxic effects of crude bacteriocin extracted from Citrobacter freundii were detected on albino mice bone marrow cells in vivo, using micronucleus (MN) and comet assay. The mice were administered intraperitoneally with 37.5, 75, 150 and 300 mg/kg of the extract for 24 hours. C. freundii was isolated from patients suffering from urinary tract infections (UTI). The bacteriocin producing isolates were determined using cup assayand the most efficient bacteriocin producers were selected. Bacteriocin was extracted from the efficient isolates via the induction with Mitomycin-C (2 mg/ml). Bacteriocin activity (320 U/ml) was determined by well diffusion method, while the protein concentration (2900µg/ml) was estim
... Show MoreIn this paper, 3D simulation of the global coronal magnetic field, which use observed line of sight component of the photosphere magnetic field from (MDI/SOHO) was carried out using potential field model. The obtained results, improved the theoretical models of the coronal magnetic field, which represent a suitable lower boundary conditions (Bx, By, Bz) at the base of the linear force-free and nonlinear force free models, provides a less computationally expensive method than other models. Generally, very high speed computer and special configuration is needed to solve such problem as well as the problem of viewing the streamline of the magnetic field. For high accuracy special mathematical treatment was adopted to solve the computation comp
... Show MoreBackground : In order for a tooth to erupt, two obvious requirements are needed. First, there has to be alveolar bone resorption of the bone overlying the crown of the tooth such that an eruption pathway is formed. Second, resorption of bony crypt and apposition of new one, third, there has to be a biological process that will result in the tooth moving through this eruption pathway.The amniotic sac contains a considerable quantity of stem cells. These amniotic stem cells are multipotent and able to differentiate into various tissues, which may be useful for human application. Receptor activator of nuclear factor kappa B ligand (RANKL) is concentrated on bone biology, more specifically bone metabolism. RANKL plays a vital role in osteoclast
... Show MoreAsthma is chronic inflammatory disease affecting 5% of world population. Characterized by eosinophilic type2 inflammation. FKBP51 immunophilin, important modular protein of glucocorticoid receptor (GR). We aimed to evaluate immunocytochemical localization of GR and FKBP51 in induced sputum cells by using immunocytochemical method and immunofluorescent ant-FKBP51 and anti –GR antibody and estimation of IgE and Type 2 inflammatory cytokine IL-5,IL-13 by ELISA technique.GR in the sputum show non-significant decrease of cytoplasmic distribution of the patient groups and highly significant increase in steroid treated patients and non-significant increase in nuclear distribution in non-steroid, FKBP51 nuclear localization show non-significant i
... Show MoreAim: To evaluate the wettability and microhardness of Zirconium (ZrO2) dental material when coated with different concentrations of Faujasite. Materials and methods: 30 circular disks produced from ZrO2, then each group is classified into 10 control groups, 10 coated groups with 3% Faujasite, and 10 coated groups with 7% faujasite by electro-spun tool to study variable properties in hardness and water contact angle of implant materials. Results: This study stated the high hardness in 7% of faujasite concentration for ZrO2, in addition, the contact angle decreased gradually until reach 0 ᵒ in 7% concentration of faujasite with ZrO2 Conclusion: Water contact angle (WCA) declined till disappeared in (7% wt.) of faujasite coated with the Z
... Show More