The density functional B3LYP is used to investigate the effect of decorating the silver (Ag) atom on the sensing capability of an AlN nanotube (AlN-NT) in detecting thiophosgene (TP). There is a weak interaction between the pristine AlN-NT and TP with the sensing response (SR) of approximately 9.4. Decoration of the Ag atom into the structure of AlN-NT causes the adsorption energy of TP to decrease from − 6.2 to − 22.5 kcal/mol. Also, the corresponding SR increases significantly to 100.5. Moreover, the recovery time when TP is desorbed from the surface of the Ag-decorated AlN-NT (Ag@AlN-NT) is short, i.e., 24.9 s. The results show that Ag@AlN-NT can selectively detect TP among other gases, such as N2, O2, CO2, CO, and H2O.

The effect of irradiation and exposure time of laser light on the fluorescence emission of DCM dye in PMMA polymer contained in the composition mold using different metals have been investigated. It was found that the fluorescence intensity decreases as the exposure time increases and then reaches stabilization at long times. The effect of the incident laser power on fluorescence intensity of DCM dye in PMMA polymer at 10-3 M and 20% mixing ratio, using copper disks of composition molds, has been studied too. It was observed that there is an upward knick in the curve at laser intensity of 19.2 W/cm2, which may be associated with the threshold for amplified spontaneous emission (ASE) or laser action. And at intensity higher than about 88.

Background/aim: The rising challenge of microbial resistance necessitates the development of novel therapeutic agents. This study aims to synthesize, characterize, and evaluate the antimicrobial potential of a new series of mixed-ligand metal complexes (ZnII, CuII, NiII, and MnII) derived from a p-hydroxybenzaldehyde-4-aminoantipyrine Schiff base and 2,2′-bipyridine, in addition to assessing the binding affinity and pharmacokinetic properties of the synthesized free Schiff base ligand through molecular docking and ADME profiling. Methods: The Schiff base ligand and its transition metal complexes were synthesized and subsequently characterized using single-crystal X-ray diffraction, elemental analysis, FTIR, UV–Vis spectroscopy, NMR, mag

Calcium-Montmorillonite (bentonite) [Ca-MMT] has been prepared via cation exchange reaction using benzalkonium chloride [quaternary ammonium] as a surfactant to produce organoclay which is used to prepare polymer composites. Functionalization of this filler surface is very important factor for achieving good interaction between filler and polymer matrix. Basal spacing and functional groups identification of this organoclay were characterized using X-Ray Diffraction (XRD) and Fourier Transform Infrared (FTIR) spectroscopy respectively.  The (XRD) results showed that the basal spacing of the treated clay (organoclay) with the benzalkonium chloride increased to 15.17213 ⁰A, this represents an increment of about 77.9% in the

Orthogonal polynomials and their moments serve as pivotal elements across various fields. Discrete Krawtchouk polynomials (DKraPs) are considered a versatile family of orthogonal polynomials and are widely used in different fields such as probability theory, signal processing, digital communications, and image processing. Various recurrence algorithms have been proposed so far to address the challenge of numerical instability for large values of orders and signal sizes. The computation of DKraP coefficients was typically computed using sequential algorithms, which are computationally extensive for large order values and polynomial sizes. To this end, this paper introduces a computationally efficient solution that utilizes the parall

The first molecular research on Iraqi centipede fauna is presented in this article. Between October 2022 and May 2023, during various climatic circumstances, centipedes were collected from several locations in four provinces of Iraq. Three families, represented by four genera, underwent molecular identification, and five species were found. From the order Scolopendromorpha family Scolopendridae, two species were recorded, Scolopendra morsitans Linnaeus, 1758, and S. cingulata Latreille, 1829, Cormocephalus sp.; while from the order Lithobiomorpha, family Lithobiidae, one species was recorded for first time in Iraq; Lithobius crassipes L. Koch, 1862 from the order Geophilomorpha family Himantariidae, one species Bothriogaster Signata