In this work semi–empirical method (PM3) calculations are carried out by (MOPAC) computational packages have been employed to calculate the molecular orbital's energies for some organic pollutants. The long– chain quaternary ammonium cations called Iraqi Clays (Bentonite – modified) are used to remove these organic pollutants from water, by adding a small cationic surfactant so as to result in floes which are agglomerates of organobentonite to remove organic pollutants. This calculation which suggests the best surface active material, can be used to modify the adsorption efficiency of aniline , phenol, phenol deriviatives, Tri methyl glycine, ester and pecticides , on Iraqi Clay (bentonite) by comparing the theoretical results with experimental results achived in previous experimental studies between some organic pollutants and modified bentonite by (1- Hexadecyl pyridinium bromide) (HDPYBr). The theoretical calculation is made by using three surface active materials [1- (Hexadecyl pyridinium bromide) (HDPYBr), (1,12- Dipyridiniododecane dibromide) (DPYDDBr2) and Hexadecyl trimethyl ammonium bromide (HDTMA)]. Using (HDTMA) leads to the best adsorption efficiency for most pollutants involved in this study. The enthalpy of formations, dipole and energy of molecular orbitale HOMO and LUMO energies levels are calculated for all pollutants and the three surface active materials.
Hybrid architecture of ZnO nanorods/graphene oxide ZnO-NRs@GO synthesized by electrostatic self-assembly methods. The morphological, optical and luminescence characteristics of ZnO-NRs@GO and ZnO-NRs thin films have been described by FESEM, TEM, HRTEM, and AFM, which refers to graphene oxide have been coated ZnO-NRs with five layers. Here we synthesis ZnO-NRs@GO by simple, cheap and environmentally friendly method, which made it favorable for huge -scale preparation in many applications such as photocatalyst. ZnO-NRs@GO was applied as a photocatalyst Rodamin 6 G (R6G) dye from water using 532 nm diode laser-induced photocatalytic process. Overall degradation of R6G/ ZnO-NRs@GO was achieved after 90 minutes of laser irradiation while it ne
... Show MoreThe present work reports the performance of three types of polyethersulfone (PES) membrane in the removal of highly polluting and toxic lead Pb2+ and cadmium Cd2+ ions from a single salt. This study investigated the effect of operating variables, including pH, types of PES membrane, and feed concentration, on the separation process. The transport parameters and mass transfer coefficient (k) of the membranes were estimated using the combined film theory-solution-diffusion (CFSD), combined film theory-Spiegler-Kedem (CFSK), and combined film theory-finely-porous (CFFP) membrane transport models. Various parameters were used to estimate the enrichment factors, concentration polarization modulus, and Péclet number. The pH values signif
... Show MoreThe novel Vierordt’s approach, or simultaneous equation method, was created and validated for the concurrent determination of vincristine sulfate (VCS) and bovine serum albumin (BSA) in pure solutions utilizing UV spectrophotometry. It is simple, precise, economical, rapid, reliable, and accurate. This method depends on measuring absorbance at two wavelengths, 296 nm and 278 nm, which correspond to the λmax of VCS and BSA in deionized water, respectively. The calibration curves of VCS and BSA are linear at concentration ranges of 10–60 μg/mL and 200–1600 μg/mL, with correlation coefficient values (R2) of 1 and 0.999, respectively. The limits of detection (LOD) and quantification (LO
... Show MoreThe corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa
... Show MorePromoting 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
... Show MoreThis study proposed using color components as artificial intelligence (AI) input to predict milk moisture and fat contents. In this sense, an adaptive neuro‐fuzzy inference system (ANFIS) was applied to milk processed by moderate electrical field‐based non‐thermal (NP) and conventional pasteurization (CP). The differences between predicted and experimental data were not significant (
This study shows that it is possible to fabricate and characterize green bimetallic nanoparticles using eco-friendly reduction and a capping agent, which is then used for removing the orange G dye (OG) from an aqueous solution. Characterization techniques such as scanning electron microscopy (SEM), Energy Dispersive Spectroscopy (EDAX), X-Ray diffraction (XRD), and Brunauer-Emmett-Teller (BET) were applied on the resultant bimetallic nanoparticles to ensure the size, and surface area of particles nanoparticles. The results found that the removal efficiency of OG depends on the G‑Fe/Cu‑NPs concentration (0.5-2.0 g.L-1), initial pH (2‑9), OG concentration (10-50 mg.L-1), and temperature (30-50 °C). The batch experiments showed
... Show More