This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

The ability of beans (Phaseolus vulgaris L.) to uptake three pharmaceuticals (diclofenac, mefenamic acid and metronidazole) from two types of soil (clay and sandy soil) was investigated in this study to explore the human exposure to these pharmaceuticals via the consumption of beans. A pot experiment was conducted with beans plants which were grown in two types of soil for six weeks under controlled conditions. During the experiment period, the soil pore water was collected weekly and the concentrations of the test compounds in soil pore water as well as in plant organs (roots, stems and leaves) were weekly determined.
The results showed that the studied pharmaceuticals were detected in all plant tissues; their concentration

A novel series of mixed-ligand complexes of the type, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the sec

In the past two decades, maritime transport traffic has increased, especially in the case of container flow. The BAP (Berth Allocation Problem) (BAP) is a main problem to optimize the port terminals. The current manuscript explains the DBAP problems in a typical arrangement that varies from the conventional separate design station, where each berth can simultaneously accommodate several ships when their entire length is less or equal to length. Be a pier, serve. This problem was then solved by crossing the Red Colobuses Monkey Optimization (RCM) with the Genetic Algorithm (GA). In conclusion, the comparison and the computational experiments are approached to demonstrate the effectiveness of the proposed method contrasted with other

This study depicts the removal of Manganese ions (Mn²⁺) from simulated wastewater by combined electrocoagulation/ electroflotation technologies. The effects of initial Mn concentration, current density (C.D.), electrolysis time, and different mesh numbers of stainless steel screen electrodes were investigated in a batch cell by adopting Taguchi experimental design to explore the optimum conditions for maximum removal efficiency of Mn. The results of multiple regression and signal to noise ratio (S/N) showed that the optimum conditions were Mn initial concentration of 100 ppm, C.D. of 4 mA/cm², time of 120 min, and mesh no. of 30 (wire/inch). Also, the relative significance of each factor was attained by the analysis

The [2-hydroxy-1, 2-diphynel-ethanone oxime] was reacted with 1, 2-dichloroethan to give the new ligand [H2L]. this ligand was reacted with some metal ions (Co (II), Ni (II), Cu (II), Zn (II) and Cd (II) in methanol as a solvent to give a series of new (1: 1) complexes of the general formula [M (HL)] Cl,(where: M= Co (II), Ni (II), Cu (II), Zn (II) and Cd (II)) are isolated All compounds have been characterized by spectroscopic methods [IR, UV-Vis] atomic absorption. Chloride content along with conductivity measurements. From the above data the proposed molecular structure for (Co, Cu, Ni, Zn and Cd) complexes adopting a tetrahedral structure

Infrared photoconductive detectors working in the far-infrared region and room temperature were fabricated. The detectors were fabricated using three types of carbon nanotubes (CNTs); MWCNTs, COOH-MWCNTs, and short-MWCNTs. The carbon nontubes suspension is deposited by dip coating and drop–casting techniques to prepare thin films of CNTs. These films were deposited on porous silicon (PSi) substrates of n-type Si. The I-V characteristics and the figures of merit of the fabricated detectors were measured at a forward bias voltage of 3 and 5 volts as well as at dark and under illumination by IR radiation from a CO2 laser of 10.6 μm wavelengths and power of 2.2 W. The responsivity and figures of merit of the photoconductive detector

2-benzamide benzothiazole complexes of Pd(II) , Pt(IV) and Au(III) ions were prepared by microwave assisted radiation. The ligand and the complexes were isolated and characterized in solid state by using FT-IR, UV-Vis spectroscopy, flame atomic absorption, elemental analysis CHNS , magnetic susceptibility measurements , melting points and conductivity measurements. The nature of complexes in liquid state was studied by following the molar ratio method which gave results approximately identical to those obtained from isolated solid state; also, stability constant of the prepared complexes were studied and found that they were stable in molar ratio 1:1.The complexes have a sequar planner geometry except Pt(IV) complex has octahedral .