A recently reported Nile red (NR) dye conjugated with benzothiadiazole species paves the way for the development of novel organic-based sensitizers used in solar cells whose structures are susceptible to modifications. Thus, six novel NR structures were derived from two previously developed structures in laboratories. In this study, density functional theory (DFT) calculations and time-dependent DFT (TD-DFT) were used to determine the optoelectronic properties of the NR-derived moieties such as absorption spectra. Various linkers were investigated in an attempt to understand the impact of π-linkers on the optoelectronic properties. According to the findings, the presence of furan species led to the planarity of the molecule and a reduction in the band gap between the LUMO and the HOMO. Each one of the aforementioned molecules exhibited great delocalization of π-electrons. Based on the TD-DFT calculations, two furans had the highest value for the red-shift. There is an excellent correlation observed between the computed optoelectronic properties and calculated HOMO-LUMO gaps. In conclusion, the current work aimed at clarifying the impact of π-linkers on the photophysical properties of the NR-derived moieties. Also, the current study provided useful insights into the development of novel species used in optoelectronic devices.
This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.
The current study is concerned with the analysis of spatial and temporal to death the elderly population in the city of Baghdad and at the level of administrative units Minor (districts and the areas) depending on the general population census of the province of Baghdad, data for 1997 and data from the Ministry of Health Department of Health and Vital Statistics for 2013.
The study showed differing age and quality of mortality rates at the level of administrative units of the study area, and notes the high mortality rates of elderly people of all age groups in 2013 compared to 1997, and this is due to security conditions after the USA occupation, and the accompanying conditions have affected the increase in mortality rates.
The tensions and crises and the psychological pressure as well as the rapid changes and great development which is taking place in the present time. And witnessing community of wars and conflicts that give rise to future concern among members of the community in general and students in particular, as it included the current research a number of chapters, the First chapter contains the research problem, the important goal, then set researcher terminology that has defined and contained in the title of research in the form (concern the future, artistic expression, middle school). The Second chapter included three sections, the first included the nature of adolescence and traits, characteristics and pr
... Show MoreMarkov chains are an application of stochastic models in operation research, helping the analysis and optimization of processes with random events and transitions. The method that will be deployed to obtain the transient solution to a Markov chain problem is an important part of this process. The present paper introduces a novel Ordinary Differential Equation (ODE) approach to solve the Markov chain problem. The probability distribution of a continuous-time Markov chain with an infinitesimal generator at a given time is considered, which is a resulting solution of the Chapman-Kolmogorov differential equation. This study presents a one-step second-derivative method with better accuracy in solving the first-order Initial Value Problem
... Show MoreA reduced-order extended state observer (RESO) based a continuous sliding mode control (SMC) is proposed in this paper for the tracking problem of high order Brunovsky systems with the existence of external perturbations and system uncertainties. For this purpose, a composite control is constituted by two consecutive steps. First, the reduced-order ESO (RESO) technique is designed to estimate unknown system states and total disturbance without estimating an available state. Second, the continuous SMC law is designed based on the estimations supplied by the RESO estimator in order to govern the nominal system part. More importantly, the robustness performance is well achieved by compensating not only the lumped disturbance, but also its esti
... Show MoreMedical images play a crucial role in the classification of various diseases and conditions. One of the imaging modalities is X-rays which provide valuable visual information that helps in the identification and characterization of various medical conditions. Chest radiograph (CXR) images have long been used to examine and monitor numerous lung disorders, such as tuberculosis, pneumonia, atelectasis, and hernia. COVID-19 detection can be accomplished using CXR images as well. COVID-19, a virus that causes infections in the lungs and the airways of the upper respiratory tract, was first discovered in 2019 in Wuhan Province, China, and has since been thought to cause substantial airway damage, badly impacting the lungs of affected persons.
... Show MoreIn this study used three methods such as Williamson-hall, size-strain Plot, and Halder-Wagner to analysis x-ray diffraction lines to determine the crystallite size and the lattice strain of the nickel oxide nanoparticles and then compare the results of these methods with two other methods. The results were calculated for each of these methods to the crystallite size are (0.42554) nm, (1.04462) nm, and (3.60880) nm, and lattice strain are (0.56603), (1.11978), and (0.64606) respectively were compared with the result of Scherrer method (0.29598) nm,(0.34245),and the Modified Scherrer (0.97497). The difference in calculated results Observed for each of these methods in this study.