Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find th

ABSTRACT

          Herbs and spices have long been used to support various food products, including dairy products because of their flavoring, taste, texture and general appearance as well as therapeutic properties such as antioxidant activities, infections, microbes, anti-diabetes and hypertension. Therefore, this study aimed to demonstrate the effect of adding ginger, cinnamon, lycopene extract and olive oil on the physiochemical properties, the quality of the soft cheese produced and the extent of its acceptance by the Iraqi consumer, who prefers this product in abundance to other types of cheese. So, this study was prepared

Metal oxide nanoparticles demonstrate uniqueness in various technical applications due to their suitable physiochemical properties. In particular, yttrium oxide nanoparticle(Y₂O₃NPs) is familiar for technical applications because of its higher dielectric constant and thermal stability. It is widely used as a host material for a variety of rare-earth dopants, biological imaging, and photodynamic therapies. In this investigation, yttrium oxide nanoparticles (Y₂O₃NPs) was used as an ecofriendly corrosion inhibitor through the use of scanning electron microscopy (SEM), Fourier transforms infrared spectroscopy (FT-IR), UV-Visible spectroscopy, X-ray diffraction (XRD), and energy dispersive X-ray spe

In this work, new Schiff bases of quinazolinone derivatives (Q1-Q5) were synthesized from methyl anthranilate. The synthesis involved three steps. In the first step, methyl anthranilate was reacted with isothiocyanatobenzene, producing the thiourea derivative K1. The second step entailed reacting K1 with hydrazine hydrate, synthesizing 3-amino-2-(phenylamino) quinazolin-4(3H)-one (K2). The third step involved reaction of K2 with various aromatic aldehydes, yielding the Schiff bases derivatives Q1-Q5. The chemical structures of these compounds were identified by FT-IR,1H NMR and 13C NMR spectroscopy. The newly synthesized derivatives (Q1-Q5) were subjected to rigorous evaluation to assess their efficacy as corrosion inhibitors for ca

         Allopurinol derivative were prepared by reacting the (1-chloroacetyl)-2-Hydropyrazolo{3,4-d}pyrimidine-4-oneiwith 5- methoxy- 2-aminoibenzothiazoleiunder certain conditions to obtain new compound  ( N- (2-aminoacetyl (5-methoxy) benzothiazole -2yl) (A₄), Reaction of 5-(P-dimethyl amine benzene)-2-amino-1,3,4- oxadiazole in the presence of potassium carbonate anhydrous to yield new  compound (N-(2- aminoacetyl-5-(P-dimethyl amine benzene )-1,3,4-oxadiazoles-2-yl)(A₃₀) and Azo compound (N-(5-(Azo-2-hydroxy-5-amino benzene)-1,3-Diazol-2yl)Allopurinol(A₄₆). The structure of prepared compounds were confirmed by (FT-IR)

Synthesis three organic inhibitors for carbon steel corrosion: 2-(propylthio)-1H-benzo[d]imidazole (PTBI), 2-(allylthio)- 1H-benzo[d]imidazole (ATBI) and 2-(prop-2-ynylthio)-1H-benzo[d]imidazole (YTBI) were prepared from reaction of 2-mercapto benzimidazole with different alkyl halide. The melting point and TLC were used to confirm the purity of the inhibitors as well as using the [FTIR, 1H-NMR and 13C-NMR] for the identify structures. The synthesized inhibitors were examined by potentiostatic polarization measurement as corrosion inhibitors of carbon steel in acidic media [1M H2SO4 ].The polarization measurement results showed that the mixed type inhibitors. In addition, the efficiency of inhibitors (YTBI) were studied at different con

The driving idea for the present work was to combine the effect of polyvinyl alcohol (PVA) as corrosion inhibitor with the distance between the anodic and cathodic elements of the galvanic cell, beside their area ratio, in scope of synergistic suppression of galvanic corrosion on Cu/Fe model couple, using weight loss method. The performance affecting galvanic corrosion process has been tested for three major factors affect the process:
1. Four PVA inhibitor concentrations were selected to be (0, 1000, 4000 and 7000 ppm) in simulated cooling water.
2. Two cathode: anode area ratios as 1:1 and 2.4:1.
3. Two distances apart cathode – anode as 3 and 7 cm.
Maximum corrosion inhibition achieved was 86% which indicates that increa

Activation of farnesoid X receptor (FXR) markedly attenuates development of atherosclerosis in animal models. However, the underlying mechanism is not well elucidated. Here, we show that the FXR agonist, obeticholic acid (OCA), increases fecal cholesterol excretion and macrophage reverse cholesterol transport (RCT) dependent on activation of hepatic FXR. OCA does not increase biliary cholesterol secretion, but inhibits intestinal cholesterol absorption. OCA markedly inhibits hepatic cholesterol 7α‐hydroxylase (Cyp7a1) and sterol 12α‐hydroxylase (Cyp8b1) partly through inducing small heterodimer partner, leading to reduced bile acid pool size and al

The cheif aim of the present investigation is to develop Leslie Gower type three species food chain model with prey refuge. The intra-specific competition among the predators is considered in the proposed model. Besides the logistic growth rate for the prey species, Sokol Howell functional response for predation is chosen for our model formulation. The behaviour of the model system thoroughly analyses near the biologically significant equilibria. The linear stability analysis of the equilibria is carried out in order to examine the response of the system. The present model system experiences Hopf bifurcation depending on the choice of suitable model parameters. Extensive numerical simulation reveals the validity of the proposed model.

A series of metal ion complexes of some divalent transition metal ions having the general composition [ML2Cl2]nH2O with 2-(benzo[d]thiazol-2-ylamino)-2- (5-chloro-2-hydroxy phenyl) acetonitrile ligand has been prepared from 5-chloro-2-hydroxy-benzaldehyde and benzo[d]thiazol-2-amine. Existence of cyanide as potassium cyanide in acidic medium was considered, characterized by elemental chemical analysis, conductance of molarity, magnetic susceptibility measurements, FTIR electronic spectral studies and mole ratio method. FTIR indicates the participation of amino and acetonitrile nitrogen which is coordinated with the central metal ion.