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.
A modified chemical method was used to prepare titanium dioxide nanoparticles (TiO2 NPs), which were diagnosed by several techniques: X-ray diffraction, Fourier transform infrared, field emission scaning electron microscopy, energy disperse X-ray, and UV-visible spectroscopy, which proved the success of the preparation process at the nanoscale level. Where the titanium oxide particles have an average particle size equal to 6.8 nm, titanium dioxide particles were used in the process of adsorption of Congo red dye from its aqueous solutions using a batch system. The titanium oxide particles gave an adsorption efficiency of Congo red dye up to more than 79 %. The experimental data of the adsorption process were analyzed with kinetic models and
... Show MoreOne of the most popular and legally recognized behavioral biometrics is the individual's signature, which is used for verification and identification in many different industries, including business, law, and finance. The purpose of the signature verification method is to distinguish genuine from forged signatures, a task complicated by cultural and personal variances. Analysis, comparison, and evaluation of handwriting features are performed in forensic handwriting analysis to establish whether or not the writing was produced by a known writer. In contrast to other languages, Arabic makes use of diacritics, ligatures, and overlaps that are unique to it. Due to the absence of dynamic information in the writing of Arabic signatures,
... Show MoreThe inhibitory behavior of L-Cysteine (Cys) and its derivatives towards iron corrosion through density functional theory (DFT) was investigated. The current research study undertakes a rigorous evaluation of global as well as local reactivity descriptors of the Cys in protonated as well as neutral forms and the changes in reactivity after the combination of Cys into di- and tripeptides. The inhibitory effect of di- and tri-peptides increases since, in the molecular structure, the number of reaction centers increase. We computed the adsorption energies (Eads) and low energy complexes with most stability for the adsorption of small peptides and Cys amino acids onto the surfaces of Fe (1 1 1). We found that the adsorption of tri-peptides onto
... Show MoreThe electrical and thermal performance of a typical single pass hybrid photovoltaic/thermal (PV/T) air collector is modeled, simulated and analyzed for two selected case studies in Iraq. An improved mathematical thermo-electrical model is derived in terms of design, operating and climatic parameters of the hybrid solar collector to evaluate its important characteristics: collector flow and heat removal factors, PV maximum power point and its temperature coefficient, and overall power and efficiency. Unlike previous PV/T thermal models, the present model is obtained with some additions and corrections in radiation and convection heat coefficients for the top loss and for the air duct with more applicable sky temperature correlation. The well
... Show MoreThis study concerns the removal of a trihydrate antibiotic (Amoxicillin) from synthetically contaminated water by adsorption on modified bentonite. The bentonite was modified using hexadecyl trimethyl ammonium bromide (HTAB), which turned it from a hydrophilic to a hydrophobic material. The effects of different parameters were studied in batch experiments. These parameters were contact time, solution pH, agitation speed, initial concentration (C0) of the contaminant, and adsorbent dosage. Maximum removal of amoxicillin (93 %) was achieved at contact time = 240 min, pH = 10, agitation speed = 200 rpm, initial concentration = 30 ppm, and adsorbent dosage = 3 g bentonite per 1L of pollutant solution. The characterization of the adsorbent, modi
... Show MoreThe structural, optical and photoelectrical properties of fabricated diffusion heterojunction (HJ) solar cell, from n-type c-Si wafer of [400] direction with Boron, has been studied. AgAl alloys was used because of its properties that affect as a good connection materials. TiO2 has been used as a reflecting layer to increase the absorption radiation. The HJ has direct allowed energy gap equal to 3.1 eV. The c-Si/B HJ solar cell yielded has an active area conversion efficiency of 16.4% with an open circuit voltage of (Voc) 0.592V, short circuit current (Isc) of 2.042mA, fill factor (F.F) of 0.682 and % =10.54.