Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.
This work revealed the spherical aromaticity of some inorganic E4 cages and their protonated E4H+ ions (E=N, P, As, Sb, and Bi). For this purpose, we employed several evaluations like (0D-1D) nucleus independent chemical shift (NICS), multidimensional (2D-3D) off-nucleus isotropic shielding σiso(r), and natural bond orbital (NBO) analysis. The magnetic calculations involved gauge-including atomic orbitals (GIAO) with two density functionals B3LYP and WB97XD, and basis sets of Jorge-ATZP, 6-311+G(d,p), and Lanl2DZp. The Jorge-ATZP basis set showed the best consistency. Our findings disclosed non-classical aromatic characters in the above molecules, which decreased from N to Bi cages. Also, the results showed more aromaticity in E4 than E4H+
... Show MoreThis research explores the use of solid polymer electrolytes (SPEs) as a conductive medium for sodium ions in sodium‐ion batteries, presenting a possible alternative to traditional lithium‐ion battery technology. The researchers prepare SPEs with varying molecular weight ratios of polyacrylonitrile (PAN) and sodium tetrafluoroborate (NaBF4) using a solution casting method with dimethyl formamide as the solvent. Through optical absorbance measurements, we identified the PAN:NaBF4 (80:20) SPE composition as having the lowest energy band gap value (4.48 eV). This composition also exhibits high thermal stability based on thermogravimetric analysis results.
Objectives: To study the spectrum and classification of ATP7B variants in Iraqi children with Wilson disease by direct gene sequencing with clinical correlation. Methods: Fifty-five unrelated children with a clinical diagnosis of Wilson disease (WD) were recruited. Deoxyribonucleic acid was extracted from peripheral blood samples, and variants in the ATP7B gene were identified using next-generation sequencing. Results: Seventy-six deleterious variants were detected in 97 out of 110 alleles of the ATP7B gene. Thirty (54.5%) patients had 2 disease-causing variants (15 homozygous and 15 compound heterozygous). Twelve (21.8%) patients had one disease-causing variant and one variant of uncertain significance (VUS) with potential pathogenicity. T
... Show MoreThe Catharanthus roseus plant was extracted and converted to nanoparticles in this work. The Soxhlet method extracted alkaloid compounds from the plant Catharanthus roseus and converted them to the nanoscale. Chitosan polymer was used as a linking material and converted to Chitosan nanoparticles using Sodium TriPolyPhosphate (STPP). The extracted alkaloids were linked with Chitosan nanoparticles CSNPs by maleic anhydride to get the final product (CSNPs- Linker- alkaloids). The synthesized (CSNPs- Linker- alkaloids) was characterized using SEM spectroscopy UV–Vis., Zeta Potential, and HPLC High-Performance Liquid Chromatography. Scanning electron microscope (SEM) analysis shows that the Chitosan nanoparticles (CSNPs) have small dim
... Show MoreThis study aimed to obtain a local isolation of Aspergillus niger and then studied its ability to produce citric acid from raw materials available locally using solid state fermentation. Six local isolates were collected from different sources including some samples of the damaged fruits such as grapefruit, oranges and sindi. Wheat bran was used as a raw material or as culture medium for the production of citric acid from the collected isolates. The conditions for citric acid production were determined by humidity percentage of 1: 1 (water: culture medium), temperature of 28 C, pH 4 and inoculum dose with 5× 106 spore/ml and for 3 days of incubation. The orange was the best model for citric acid production with a concentration of 12.8 mg/m
... Show MoreThe aim of the research is to estimate the hidden population. Here، the number of drug users in Baghdad was calculated for the male age group (15-60) years old ، based on the Bayesian models. These models are used to treat some of the bias in the Killworth method Accredited in many countries of the world.
Four models were used: random degree، Barrier effects، Transmission bias، the first model being random، an extension of the Killworth model، adding random effects such as variance and uncertainty Through the size of the personal network، and when expanded by adding the fact that the respondents have different tendencies، the mixture of non-random variables with random to produce
... Show MoreThis paper presents the application of a framework of fast and efficient compressive sampling based on the concept of random sampling of sparse Audio signal. It provides four important features. (i) It is universal with a variety of sparse signals. (ii) The number of measurements required for exact reconstruction is nearly optimal and much less then the sampling frequency and below the Nyquist frequency. (iii) It has very low complexity and fast computation. (iv) It is developed on the provable mathematical model from which we are able to quantify trade-offs among streaming capability, computation/memory requirement and quality of reconstruction of the audio signal. Compressed sensing CS is an attractive compression scheme due to its uni
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