Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

Empirical and statistical methodologies have been established to acquire accurate permeability identification and reservoir characterization, based on the rock type and reservoir performance. The identification of rock facies is usually done by either using core analysis to visually interpret lithofacies or indirectly based on well-log data. The use of well-log data for traditional facies prediction is characterized by uncertainties and can be time-consuming, particularly when working with large datasets. Thus, Machine Learning can be used to predict patterns more efficiently when applied to large data. Taking into account the electrofacies distribution, this work was conducted to predict permeability for the four wells, FH1, FH2, F

Background: The world is in front of two emerging problems being scarceness of virgin re-sources for bioactive materials and the gathering of waste production. Employment of the surplus waste in the mainstream production can resolve these problems. The current study aimed to prepare and characterize a natural composite CaO-SiO2 based bioactive material derived from naturally sustained raw materials. Then deposit this innovative novel bioactive coating composite materials overlying Yttria-stabilized tetragonal zirconia substrate. Mate-rials and method; Hen eggshell-derived calcium carbonate and rice husk-derived silica were extracted from natural resources to prepare the composite coating material. The manufac-tured powder was characterized

            A spectrophotometric- reverse flow injection analysis (rFIA) method has been proposed for the   determination of Nitrazepam (NIT) in pure and pharmaceutical preparations. The method is based upon the coupling reaction of NIT with a new reagent O-Coumaric acid (OCA) in the presence of sodium periodate in an aqueous solution. The blue color product was measured at 632 nm. The variation (chemical and physical parameters) related with reverse flow system were estimated. The linearity was over the range 15 - 450 µg/mL of NIT with detection limits and limit of quantification of 3.425 and 11.417 µg mL^-1 NIT,respectively. The sample throughput of 28 samples

The population of Ephemeroptera was studied in three selected stations of Rawanduz River (Gali Ali Beg water fall, Rawanduz River and after the junction of these two waters) during the three seasons of spring, summer and autumn in 2016. In addition,sixteen physicochemical parameters (pH, EC, turbidity, DO, BOD₅, NO₃, TDN, TDP, HCO₃^-, Hardness, Ca²⁺, Mg²⁺, Na⁺, K⁺, Cl^-, SO₄^2-, Na% and SAR) of water in these stations were estimated and used to calculate the Canadian Council of Ministers of the Environment Water Quality Index (CCME WQI). Eleven species of aquatic insects were identified,which belong to four families of th

A series of new aromatic polyesters have been synthesized by polycondensation of different aromatic diols (M1, M2 ,M3) with different dicarboxlic acids (4,4'azo di benzoic acid, malic acid and adipic acid) using dibutyltine dilaurate as catalyst . The preparation of thermally stable polyesters was successfully applied with good yields (60-85%). All polyesters (PE1-PE4) containing aliphatic methylene linkage, and azo group in the main chain. The resulted polymers are readily soluble in aprotic polar solvents , such as (pyridine , CHCl3 , CH2Cl2 , NaOH , H2SO4 , HNO3 , acetone , benzene , DMF , DMSO , THF) without need for heating. Thermal analysis of polyesters by Thermo Gravimetric Analysis (TGA) reveals that these aromatic polyesters po

New complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan