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.
The study population growth of the most important demographic phenomena upon which planners to meet changes in the size of the population increase is through knowledge of the requirements of population growth can be planned for the future. On this basis, Tuz District was chosen for the study of population growth, which set her period (1977-2012), and compared with the growth of the population of the province and the extent of the variation in population growth, according to the administrative units, has touched search numerical and proportional distribution of the population according to the administrative aspects of the judiciary, as well as environmental distribution.
The elimination of the study population growth dramatically
... Show MoreBCl3 is toxic gas and its detection is of great importance. Thus, here, B3LYP, M06-2X, and B97D density functionals are utilized for probing the effect of decorating Zn, Cd, and Au on the sensing performance of an AlP nano-sheet (AlPNS) in detecting the BCl3. We predict that the interaction of pure AlPNS with BCl3 is physisorption, and the sensing response (SR) of AlPNS is approximately 9.2. The adsorption energy of BCl3 changes from −4.1 to −18.8, −19.1, and −19.5 kcal/mol by decorating the Zn, Cd, and Au metals into the AlPNS surface, respectively. Also, the corresponding SR meaningfully rises to 40.4, 59.0, and 80.9, indicating that by increasing the atomic number of metals, the sensitivity of metal decorated AlPNS (metal@AlPNS)
... Show MoreAbstract
This study is aim to :
- Put a standard to evaluate the altruistic behavior in kindergarten children.
- Know level of the altruistic behavior in the kindergarten children according to their mother "s points of view.
- Know the level of the altruistic behavior in the kindergarten children according to their teacher "s points of view.
- The differences in the level of altruistic behavior in kindergarten children between their mothers & teachers points of view.
The sample consists of (120) children of kindergarten children in Baghdad. The researcher has built a to
... Show MoreObjective: Assessment of health problems and identify demographical information to elderly. Methodology:
it is a descriptive study, data were collected by the researchers depended on the direct interview with the
elderly by using the study instrument (questionnaire) as well as review the records of the geriatric.
Results: The majority of study sample (66%) were males and (24.3%) were within age group (70-74) years,
(44.7%) were widows, and (41.7%) did not read and write. This study applied the international classification
of diseases(short-table) in (11) items, which stated that most of the elderly were complaining from
health problems: debility of hearing (80.65%), eczema or allergies (69.35%), debility of vision (66.9
The aim of this work is to evaluate the one- electron expectation value from the radial electronic density function D(r1) for different wave function for the 2S state of Be atom . The wave function used were published in 1960,1974and 1993, respectavily. Using Hartree-Fock wave function as a Slater determinant has used the partitioning technique for the analysis open shell system of Be (1s22s2) state, the analyze Be atom for six-pairs electronic wave function , tow of these are for intra-shells (K,L) and the rest for inter-shells(KL) . The results are obtained numerically by using computer programs (Mathcad).
The objective of this research was to estimate the dose distribution delivered by radioactive gold nanoparticles (198 AuNPs or 199 AuNPs) to the tumor inside the human prostate as well as to normal tissues surrounding the tumor using the Monte-Carlo N-Particle code (MCNP-6.1. 1 code). Background Radioactive gold nanoparticles are emerging as promising agents for cancer therapy and are being investigated to treat prostate cancer in animals. In order to use them as a new therapeutic modality to treat human prostate cancer, accurate radiation dosimetry simulations are required to estimate the energy deposition in the tumor and surrounding tissue and to establish the course of therapy for the patient. Materials and methods A simple geometrical
... Show MoreThis thesis was aimed to study gas hydrates in terms of their equilibrium conditions in bulk and their effects on sedimentary rocks. The hydrate equilibrium measurements for different gas mixtures containing CH4, CO2 and N2 were determined experimentally using the PVT sapphire cell equipment. We imaged CO2 hydrate distribution in sandstone, and investigated the hydrate morphology and cluster characteristics via μCT. Moreover, the effect of hydrate formation on the P-wave velocities of sandstone was investigated experimentally.
In this research study failed Annunciation No. 10 for the fourth phase of the pressure of carbon dioxide of the company for Southern Fertilizers and repeated the failures more than once for the same gospel was a detailed study of the gospel included a series tests for properties Mechanical and Structural addition to the tests microscopic and scanning electron microscope shows m This study parameters and a failure Elal well as the existence of an old internal cracks in the metal of the Annunciation